1-[(2r,4s,5r)-4-[[(2r,3s,5r)-3-[[(2r,3s,5r)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2r,3s,5r)-3-[[(2r,3s,5r)-3-[[(2r,3s,5r)-3-[[(2r,3s,5r)-3-[[(2r,3s,5r)-3-[[(2r,3r,4r,5r)-3-[[(2r,3r,4r,5r)-3-[[(2r,3r,4r,5r)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2r,3r,4r,5r)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2r,3r,4r,5r)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1h-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2r,3s,5r)-2-[[[(2r,3s,5r)-2-[[[(2r,3r,4r,5r)-2-[[[(2r,3r,4r,5r)-2-[[[(2r,3r,4r,5r)-2-[[[(2r,3r,4r,5r)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2r,3r,4r,5r)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1h-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1h-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CED0284353)

Record Information
Version1.0
Creation Date2026-08-30 15:26:17 UTC
Update Date2026-08-30 15:26:17 UTC
SynCED IDCED0284353
Secondary Accession Numbers
  • CHEM329767
Identification
Common Name1-[(2r,4s,5r)-4-[[(2r,3s,5r)-3-[[(2r,3s,5r)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2r,3s,5r)-3-[[(2r,3s,5r)-3-[[(2r,3s,5r)-3-[[(2r,3s,5r)-3-[[(2r,3s,5r)-3-[[(2r,3r,4r,5r)-3-[[(2r,3r,4r,5r)-3-[[(2r,3r,4r,5r)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2r,3r,4r,5r)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2r,3r,4r,5r)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1h-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2r,3s,5r)-2-[[[(2r,3s,5r)-2-[[[(2r,3r,4r,5r)-2-[[[(2r,3r,4r,5r)-2-[[[(2r,3r,4r,5r)-2-[[[(2r,3r,4r,5r)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2r,3r,4r,5r)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1h-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1h-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
ClassSmall Molecule
Description
This compound has the chemical formula C230H318N69O121P19S19. With an average molecular weight of 7,183 g/mol, this compound is a heavy molecule.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC230H318N69O121P19S19
Average Molecular MassNot Available
Monoisotopic Mass7178.056 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5C(OC(C5OCCOC)N6C=NC7=C6N=C(NC7=O)N)COP(=S)(O)OC8C(OC(C8OCCOC)N9C=C(C(=O)NC9=O)C)COP(=S)(O)OC1C(OC(C1OCCOC)N1C=C(C(=O)NC1=O)C)COP(=S)(O)OC1C(OC(C1OCCOC)N1C=C(C(=NC1=O)N)C)COP(=S)(O)OC1C(OC(C1OCCOC)N1C=C(C(=O)NC1=O)C)CO)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=NC1=O)N)C)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(C(C(O1)N1C=NC2=C(N=CN=C21)N)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=O)NC1=O)C)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=NC1=O)N)C)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=NC1=O)N)C)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=NC1=O)N)C)OCCOC)O
InChI IdentifierInChI=1S/C230H318N69O121P19S19/c1-98-53-280(219(312)262-178(98)231)140-43-110(121(382-140)66-364-425(328,444)406-114-47-144(292-90-254-150-183(236)244-85-249-188(150)292)387-126(114)71-368-423(326,442)404-112-45-142(282-59-104(7)197(303)274-225(282)318)383-122(112)67-363-421(324,440)403-111-44-141(281-58-103(6)196(302)273-224(281)317)385-124(111)69-366-427(330,446)410-119-52-149(297-95-260-156-194(297)268-217(242)271-204(156)310)391-130(119)75-372-431(334,450)419-167-139(401-215(177(167)362-42-32-352-22)299-97-261-157-195(299)269-218(243)272-205(157)311)84-381-438(341,457)418-165-136(398-213(175(165)360-40-30-350-20)291-64-109(12)202(308)279-230(291)323)82-379-437(340,456)417-163-135(397-211(173(163)358-38-28-348-18)289-62-107(10)200(306)277-228(289)321)81-378-435(338,454)414-161-132(394-209(171(161)356-36-26-346-16)286-56-101(4)181(234)265-222(286)315)78-375-433(336,452)412-159-120(65-300)392-207(169(159)354-34-24-344-14)288-61-106(9)199(305)276-227(288)320)402-422(325,441)367-70-125-115(48-145(386-125)293-91-255-151-184(237)245-86-250-189(151)293)407-426(329,445)365-68-123-113(46-143(384-123)283-60-105(8)198(304)275-226(283)319)405-424(327,443)371-74-129-118(51-148(390-129)296-94-259-155-193(296)267-216(241)270-203(155)309)409-429(332,448)370-72-127-116(49-146(388-127)294-92-256-152-185(238)246-87-251-190(152)294)408-428(331,447)369-73-128-117(50-147(389-128)295-93-257-153-186(239)247-88-252-191(153)295)411-430(333,449)374-77-138-166(176(361-41-31-351-21)214(400-138)298-96-258-154-187(240)248-89-253-192(154)298)420-439(342,458)380-83-137-164(174(359-39-29-349-19)212(399-137)290-63-108(11)201(307)278-229(290)322)416-436(339,455)377-80-134-162(172(357-37-27-347-17)210(396-134)287-57-102(5)182(235)266-223(287)316)415-434(337,453)376-79-133-160(170(355-35-25-345-15)208(395-133)285-55-100(3)180(233)264-221(285)314)413-432(335,451)373-76-131-158(301)168(353-33-23-343-13)206(393-131)284-54-99(2)179(232)263-220(284)313/h53-64,85-97,110-149,158-177,206-215,300-301H,23-52,65-84H2,1-22H3,(H,324,440)(H,325,441)(H,326,442)(H,327,443)(H,328,444)(H,329,445)(H,330,446)(H,331,447)(H,332,448)(H,333,449)(H,334,450)(H,335,451)(H,336,452)(H,337,453)(H,338,454)(H,339,455)(H,340,456)(H,341,457)(H,342,458)(H2,231,262,312)(H2,232,263,313)(H2,233,264,314)(H2,234,265,315)(H2,235,266,316)(H2,236,244,249)(H2,237,245,250)(H2,238,246,251)(H2,239,247,252)(H2,240,248,253)(H,273,302,317)(H,274,303,318)(H,275,304,319)(H,276,305,320)(H,277,306,321)(H,278,307,322)(H,279,308,323)(H3,241,267,270,309)(H3,242,268,271,310)(H3,243,269,272,311)/t110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+,158+,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+,169+,170+,171+,172+,173+,174+,175+,176+,177+,206+,207+,208+,209+,210+,211+,212+,213+,214+,215+,421?,422?,423?,424?,425?,426?,427?,428?,429?,430?,431?,432?,433?,434?,435?,436?,437?,438?,439?/m0/s1
InChI KeyKLEGMTRDCCDFJK-XDQSQZFTSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity ValuesNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000518Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.Electrical & Electronic EquipmentPubChem
CEDs000559Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.Household cleaning & consumer productsPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Ribonuclease pancreatic structureClick to view 3D structureRibonuclease pancreaticP07998HumansPredicted (SEA)
Prediction Confidence Score
0.444
Applicability Domain
0.444
Statistical Significance
2.10e-04
Supporting Reference Compounds
1
E-value
1.63483
Non-secretory ribonuclease structureClick to view 3D structureNon-secretory ribonucleaseP10153HumansPredicted (SEA)
Prediction Confidence Score
0.444
Applicability Domain
0.444
Statistical Significance
2.10e-04
Supporting Reference Compounds
1
E-value
1.63483
Click to view 3D structureP2Y purinoceptor 11Q96G91HumansPredicted (SEA)
Prediction Confidence Score
0.373
Applicability Domain
0.397
Statistical Significance
0.0019
Supporting Reference Compounds
13
E-value
14.6357
Click to view 3D structureP2Y purinoceptor 1P49652Meleagris gallopavoPredicted (SEA)
Prediction Confidence Score
0.373
Applicability Domain
0.394
Statistical Significance
0.0022
Supporting Reference Compounds
19
E-value
17.5161
Click to view 3D structureP2Y purinoceptor 2P41231HumansPredicted (SEA)
Prediction Confidence Score
0.372
Applicability Domain
0.394
Statistical Significance
0.0028
Supporting Reference Compounds
44
E-value
22.0313
P2Y purinoceptor 1 structureClick to view 3D structureP2Y purinoceptor 1P47900HumansPredicted (SEA)
Prediction Confidence Score
0.371
Applicability Domain
0.394
Statistical Significance
0.0034
Supporting Reference Compounds
42
E-value
26.313
Heat shock cognate 71 kDa protein structureClick to view 3D structureHeat shock cognate 71 kDa proteinP19120Bos taurusPredicted (SEA)
Prediction Confidence Score
0.368
Applicability Domain
0.368
Statistical Significance
0.0021
Supporting Reference Compounds
1
E-value
16.4262
Sensor protein kinase WalK structureClick to view 3D structureSensor protein kinase WalKQ9RDT3Staphylococcus aureusPredicted (SEA)
Prediction Confidence Score
0.368
Applicability Domain
0.368
Statistical Significance
0.0021
Supporting Reference Compounds
1
E-value
16.4262
Click to view 3D structure2-5A-dependent ribonucleaseQ05921Mus musculusPredicted (SEA)
Prediction Confidence Score
0.367
Applicability Domain
0.412
Statistical Significance
8.00e-04
Supporting Reference Compounds
2
E-value
6.22794
P2X purinoceptor 1 structureClick to view 3D structureP2X purinoceptor 1P51575HumansPredicted (SEA)
Prediction Confidence Score
0.366
Applicability Domain
0.374
Statistical Significance
0.0025
Supporting Reference Compounds
35
E-value
19.2288
P2X purinoceptor 3 structureClick to view 3D structureP2X purinoceptor 3P56373HumansPredicted (SEA)
Prediction Confidence Score
0.364
Applicability Domain
0.374
Statistical Significance
0.0028
Supporting Reference Compounds
51
E-value
22.1092
ADP-ribose glycohydrolase MACROD1 structureClick to view 3D structureADP-ribose glycohydrolase MACROD1Q9BQ69HumansPredicted (SEA)
Prediction Confidence Score
0.362
Applicability Domain
0.362
Statistical Significance
0.0023
Supporting Reference Compounds
1
E-value
17.9053
ADP-ribose glycohydrolase MACROD2 structureClick to view 3D structureADP-ribose glycohydrolase MACROD2A1Z1Q3HumansPredicted (SEA)
Prediction Confidence Score
0.362
Applicability Domain
0.362
Statistical Significance
0.0023
Supporting Reference Compounds
1
E-value
17.9053
Click to view 3D structureGTP:AMP phosphotransferase AK3, mitochondrialP29411Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.356
Applicability Domain
0.363
Statistical Significance
0.0021
Supporting Reference Compounds
2
E-value
16.5819
Click to view 3D structureP2Y purinoceptor 12Q9EPX4Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.355
Applicability Domain
0.374
Statistical Significance
0.0022
Supporting Reference Compounds
11
E-value
17.1268
Click to view 3D structure6-phosphogluconate dehydrogenase, decarboxylatingP85968Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.353
Applicability Domain
0.353
Statistical Significance
5.60e-04
Supporting Reference Compounds
1
E-value
4.35956
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 structureClick to view 3D structureEctonucleotide pyrophosphatase/phosphodiesterase family member 1P22413HumansPredicted (SEA)
Prediction Confidence Score
0.351
Applicability Domain
0.397
Statistical Significance
0.0019
Supporting Reference Compounds
29
E-value
14.9471
Bifunctional ligase/repressor BirA structureClick to view 3D structureBifunctional ligase/repressor BirAP06709Escherichia coli (strain K12)Predicted (SEA)
Prediction Confidence Score
0.348
Applicability Domain
0.348
Statistical Significance
9.50e-04
Supporting Reference Compounds
1
E-value
7.39568
2-dehydropantoate 2-reductase structureClick to view 3D structure2-dehydropantoate 2-reductaseP0A9J4Escherichia coli K-12Predicted (SEA)
Prediction Confidence Score
0.348
Applicability Domain
0.348
Statistical Significance
5.70e-04
Supporting Reference Compounds
2
E-value
4.43741
Reverse transcriptase/RNaseH structureClick to view 3D structureReverse transcriptase/RNaseHQ72547Human immunodeficiency virus 1Predicted (SEA)
Prediction Confidence Score
0.347
Applicability Domain
0.362
Statistical Significance
0.0025
Supporting Reference Compounds
79
E-value
19.618
P2X purinoceptor 4 structureClick to view 3D structureP2X purinoceptor 4Q99571HumansPredicted (SEA)
Prediction Confidence Score
0.346
Applicability Domain
0.365
Statistical Significance
0.0023
Supporting Reference Compounds
32
E-value
18.061
Click to view 3D structureS-adenosylmethionine synthase isoform type-2P18298Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.342
Applicability Domain
0.342
Statistical Significance
0.0024
Supporting Reference Compounds
1
E-value
18.9952
P2X purinoceptor 4 structureClick to view 3D structureP2X purinoceptor 4P51577Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.34
Applicability Domain
0.374
Statistical Significance
0.0013
Supporting Reference Compounds
31
E-value
10.5096
Click to view 3D structureP2X purinoceptor 2P49653Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.34
Applicability Domain
0.374
Statistical Significance
0.0017
Supporting Reference Compounds
38
E-value
12.923
Click to view 3D structureP2Y purinoceptor 1P49651Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.339
Applicability Domain
0.365
Statistical Significance
0.0026
Supporting Reference Compounds
9
E-value
20.0851
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available