N-(1-aminoethenyl)-1-[4-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[3-[[3-[[3-[[3-[[3-[[3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[5-(2-amino-6-oxo-1h-purin-9-yl)-3-[[3-[[3-[[5-(2-amino-6-oxo-1h-purin-9-yl)-3-[hydroxy-[[3-[hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1h-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-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-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[2-[[[2-[[[5-(2-amino-6-oxo-1h-purin-9-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylimidazole-4-carboxamide (CED0284363)

Record Information
Version1.0
Creation Date2026-08-30 15:26:57 UTC
Update Date2026-08-30 15:26:57 UTC
SynCED IDCED0284363
Secondary Accession Numbers
  • CHEM329777
Identification
Common NameN-(1-aminoethenyl)-1-[4-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[3-[[3-[[3-[[3-[[3-[[3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[5-(2-amino-6-oxo-1h-purin-9-yl)-3-[[3-[[3-[[5-(2-amino-6-oxo-1h-purin-9-yl)-3-[hydroxy-[[3-[hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1h-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-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-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[2-[[[2-[[[5-(2-amino-6-oxo-1h-purin-9-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylimidazole-4-carboxamide
ClassSmall Molecule
Description
This compound has the chemical formula C238H314N75O127P23S23. With an average molecular weight of 7,707 g/mol, this compound is a heavy molecule.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC238H314N75O127P23S23
Average Molecular MassNot Available
Monoisotopic Mass7701.796 g/mol
CAS Registry Number525625-52-9
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)OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=S)(O)OC8CC(OC8COP(=S)(O)OC9CC(OC9COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1CO)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC(=C1C)C(=O)NC(=C)N)N1C=C(C(=NC1=O)N)C)N1C=C(C(=NC1=O)N)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=NC1=O)N)C)N1C=C(C(=NC1=O)N)C)N1C=C(C(=NC1=O)N)C)N1C=C(C(=NC1=O)N)C)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)O
InChI IdentifierInChI=1S/C238H314N75O127P23S23/c1-93-49-294(225(334)266-191(93)244)167-31-115(424-450(357,473)376-69-139-116(32-168(400-139)295-50-94(2)192(245)267-226(295)335)425-451(358,474)379-72-142-120(36-172(403-142)299-54-98(6)196(249)271-230(299)339)429-456(363,479)392-85-155-131(47-183(416-155)312-91-259-189-200(312)275-219(253)280-214(189)328)439-462(369,485)386-79-149-123(39-175(410-149)304-59-103(11)206(320)286-235(304)344)431-448(355,471)375-68-138-114(30-165(399-138)293-24-20-160(243)265-224(293)333)422-446(353,469)391-84-154-129(45-181(415-154)310-89-257-187-198(310)273-217(251)278-212(187)326)437-460(367,483)384-75-145-121(37-173(406-145)302-57-101(9)204(318)284-233(302)342)423-441(348,464)371-64-134-109(315)25-161(395-134)300-55-99(7)202(316)282-231(300)340)140(401-167)70-378-453(360,476)427-119-35-171(298-53-97(5)195(248)270-229(298)338)405-144(119)74-383-459(366,482)436-128-44-180(309-88-256-186-197(309)272-216(250)277-211(186)325)413-152(128)83-390-445(352,468)421-113-29-164(292-23-19-159(242)264-223(292)332)398-137(113)67-374-449(356,472)432-124-40-176(305-60-104(12)207(321)287-236(305)345)411-150(124)80-387-463(370,486)440-132-48-184(313-92-260-190-201(313)276-220(254)281-215(190)329)417-156(132)86-393-457(364,480)434-126-42-178(307-62-106(14)209(323)289-238(307)347)408-147(126)77-381-455(362,478)433-125-41-177(306-61-105(13)208(322)288-237(306)346)407-146(125)76-380-454(361,477)428-117-33-169(296-51-95(3)193(246)268-227(296)336)402-141(117)71-377-452(359,475)426-118-34-170(297-52-96(4)194(247)269-228(297)337)404-143(118)73-382-458(365,481)435-127-43-179(308-87-255-185(107(308)15)210(324)261-108(16)239)412-151(127)81-388-443(350,466)419-112-28-163(291-22-18-158(241)263-222(291)331)397-136(112)66-373-447(354,470)430-122-38-174(303-58-102(10)205(319)285-234(303)343)409-148(122)78-385-461(368,484)438-130-46-182(311-90-258-188-199(311)274-218(252)279-213(188)327)414-153(130)82-389-444(351,467)420-111-27-162(290-21-17-157(240)262-221(290)330)396-135(111)65-372-442(349,465)418-110-26-166(394-133(110)63-314)301-56-100(8)203(317)283-232(301)341/h17-24,49-62,87-92,109-156,161-184,314-315H,16,25-48,63-86,239H2,1-15H3,(H,261,324)(H,348,464)(H,349,465)(H,350,466)(H,351,467)(H,352,468)(H,353,469)(H,354,470)(H,355,471)(H,356,472)(H,357,473)(H,358,474)(H,359,475)(H,360,476)(H,361,477)(H,362,478)(H,363,479)(H,364,480)(H,365,481)(H,366,482)(H,367,483)(H,368,484)(H,369,485)(H,370,486)(H2,240,262,330)(H2,241,263,331)(H2,242,264,332)(H2,243,265,333)(H2,244,266,334)(H2,245,267,335)(H2,246,268,336)(H2,247,269,337)(H2,248,270,338)(H2,249,271,339)(H,282,316,340)(H,283,317,341)(H,284,318,342)(H,285,319,343)(H,286,320,344)(H,287,321,345)(H,288,322,346)(H,289,323,347)(H3,250,272,277,325)(H3,251,273,278,326)(H3,252,274,279,327)(H3,253,275,280,328)(H3,254,276,281,329)
InChI KeyGUVMFDICMFQHSZ-UHFFFAOYSA-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 EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
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 processingNot Available
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
0.382
Applicability Domain
0.382
Statistical Significance
4.90e-04
Supporting Reference Compounds
1
E-value
3.81461
Non-secretory ribonuclease structureClick to view 3D structureNon-secretory ribonucleaseP10153HumansPredicted (SEA)
Prediction Confidence Score
0.382
Applicability Domain
0.382
Statistical Significance
4.90e-04
Supporting Reference Compounds
1
E-value
3.81461
Reverse transcriptase/RNaseH structureClick to view 3D structureReverse transcriptase/RNaseHQ72547Human immunodeficiency virus 1Predicted (SEA)
Prediction Confidence Score
0.362
Applicability Domain
0.396
Statistical Significance
0.0023
Supporting Reference Compounds
79
E-value
17.9053
Thymidylate synthase structureClick to view 3D structureThymidylate synthaseP00469Lactobacillus caseiPredicted (SEA)
Prediction Confidence Score
0.359
Applicability Domain
0.406
Statistical Significance
0.0011
Supporting Reference Compounds
33
E-value
8.79696
Click to view 3D structureThymidine kinase 2D3ZGQ2Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.354
Applicability Domain
0.354
Statistical Significance
1.70e-04
Supporting Reference Compounds
1
E-value
1.32344
Click to view 3D structureThymidylate synthaseQ2TA32Bos taurusPredicted (SEA)
Prediction Confidence Score
0.322
Applicability Domain
0.324
Statistical Significance
4.10e-04
Supporting Reference Compounds
2
E-value
3.19182
Thymidylate kinase structureClick to view 3D structureThymidylate kinaseP9WKE1Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)
Prediction Confidence Score
0.32
Applicability Domain
0.406
Statistical Significance
2.50e-04
Supporting Reference Compounds
6
E-value
1.94623
Click to view 3D structureThymidine kinase, cytosolicP27158Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.32
Applicability Domain
0.346
Statistical Significance
5.90e-04
Supporting Reference Compounds
2
E-value
4.5931
DNA polymerase delta catalytic subunit structureClick to view 3D structureDNA polymerase delta catalytic subunitP28340HumansPredicted (SEA)
Prediction Confidence Score
0.32
Applicability Domain
0.32
Statistical Significance
5.80e-04
Supporting Reference Compounds
1
E-value
4.51525
Thymidine kinase, cytosolic structureClick to view 3D structureThymidine kinase, cytosolicP04183HumansPredicted (SEA)
Prediction Confidence Score
0.316
Applicability Domain
0.362
Statistical Significance
3.20e-04
Supporting Reference Compounds
11
E-value
2.49118
Thymidylate synthase ThyA structureClick to view 3D structureThymidylate synthase ThyAP9WFR9Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.313
Applicability Domain
0.313
Statistical Significance
2.40e-04
Supporting Reference Compounds
1
E-value
1.86838
DNA polymerase beta structureClick to view 3D structureDNA polymerase betaP06746HumansPredicted (SEA)
Prediction Confidence Score
0.307
Applicability Domain
0.396
Statistical Significance
4.90e-04
Supporting Reference Compounds
13
E-value
3.81461
Flavin-dependent thymidylate synthase structureClick to view 3D structureFlavin-dependent thymidylate synthaseP9WG57Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.305
Applicability Domain
0.313
Statistical Significance
1.70e-04
Supporting Reference Compounds
2
E-value
1.32344
Hypoxanthine-guanine phosphoribosyltransferase structureClick to view 3D structureHypoxanthine-guanine phosphoribosyltransferaseP9WHQ9Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)
Prediction Confidence Score
0.301
Applicability Domain
0.316
Statistical Significance
2.70e-04
Supporting Reference Compounds
3
E-value
2.10193
Hypoxanthine-guanine-xanthine phosphoribosyltransferase structureClick to view 3D structureHypoxanthine-guanine-xanthine phosphoribosyltransferaseP20035Plasmodium falciparum (isolate FCR-3 / Gambia)Predicted (SEA)
Prediction Confidence Score
0.299
Applicability Domain
0.299 Low confidence
Statistical Significance
1.90e-04
Supporting Reference Compounds
1
E-value
1.47914
DNA polymerase subunit gamma-1 structureClick to view 3D structureDNA polymerase subunit gamma-1P54098HumansPredicted (SEA)
Prediction Confidence Score
0.294
Applicability Domain
0.396
Statistical Significance
3.60e-04
Supporting Reference Compounds
8
E-value
2.80257
Thymidylate synthase structureClick to view 3D structureThymidylate synthaseP07607Mus musculusPredicted (SEA)
Prediction Confidence Score
0.294
Applicability Domain
0.372
Statistical Significance
0.0016
Supporting Reference Compounds
24
E-value
12.5337
Click to view 3D structureP2Y purinoceptor 1P49652Meleagris gallopavoPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.333
Statistical Significance
0.005
Supporting Reference Compounds
19
E-value
39.1582
Click to view 3D structureThymidine kinaseP06479Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)Predicted (SEA)
Prediction Confidence Score
0.283
Applicability Domain
0.362
Statistical Significance
3.50e-04
Supporting Reference Compounds
10
E-value
2.72472
P2Y purinoceptor 1 structureClick to view 3D structureP2Y purinoceptor 1P47900HumansPredicted (SEA)
Prediction Confidence Score
0.28
Applicability Domain
0.319
Statistical Significance
0.0092
Supporting Reference Compounds
42
E-value
71.3877
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.274
Applicability Domain
0.311
Statistical Significance
0.0874
Supporting Reference Compounds
472
E-value
680.791
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.274
Applicability Domain
0.311
Statistical Significance
0.072
Supporting Reference Compounds
407
E-value
560.514
Thymidylate synthase structureClick to view 3D structureThymidylate synthaseP04818HumansPredicted (SEA)
Prediction Confidence Score
0.273
Applicability Domain
0.372
Statistical Significance
0.0033
Supporting Reference Compounds
51
E-value
25.8459
Xanthine-guanine phosphoribosyltransferase structureClick to view 3D structureXanthine-guanine phosphoribosyltransferaseP0A9M5Escherichia coli (strain K12)Predicted (SEA)
Prediction Confidence Score
0.273
Applicability Domain
0.299 Low confidence
Statistical Significance
3.40e-04
Supporting Reference Compounds
2
E-value
2.64687
Cyclic di-GMP phosphodiesterase RocR structureClick to view 3D structureCyclic di-GMP phosphodiesterase RocRQ9HX69Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)Predicted (SEA)
Prediction Confidence Score
0.27
Applicability Domain
0.276 Low confidence
Statistical Significance
0.0011
Supporting Reference Compounds
2
E-value
8.79696
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available