Mrv1533004261502102D          

 26 28  0  0  0  0            999 V2000
   -0.1712   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -3.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -3.9979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0832   -4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9082   -3.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663   -2.3299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458   -2.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333   -3.1306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102   -1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -2.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314   -1.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  4 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028515

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1CN2C(=N)NC(COC(=O)NS(O)(=O)=O)C3NC(=N)NC23C1(O)O

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N7O8S/c11-6-14-5-3(2-25-8(19)16-26(22,23)24)13-7(12)17-1-4(18)10(20,21)9(5,17)15-6/h3-5,18,20-21H,1-2H2,(H2,12,13)(H,16,19)(H3,11,14,15)(H,22,23,24)

> <INCHI_KEY>
OWPNZRSEHXXIHR-UHFFFAOYSA-N

> <FORMULA>
C10H17N7O8S

> <MOLECULAR_WEIGHT>
395.35

> <EXACT_MASS>
395.085931709

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.90253254184882

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-diimino-4-({[(sulfoamino)carbonyl]oxy}methyl)-decahydropyrrolo[1,2-c]purine-9,10,10-triol

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-5.345494819659541

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.7245216017761935

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5662102360082795

> <JCHEM_PKA_STRONGEST_BASIC>
8.701516921341572

> <JCHEM_POLAR_SURFACE_AREA>
240.41999999999996

> <JCHEM_REFRACTIVITY>
100.33930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-diimino-4-({[(sulfoamino)carbonyl]oxy}methyl)-hexahydro-1H-pyrrolo[1,2-c]purine-9,10,10-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
M1

> <TYPES>
PFAS

$$$$