Mrv1909 12241914232D          

 24 26  0  0  0  0            999 V2000
    0.8073    2.5225    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9571   -0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603    1.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -3.3075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    0.4587    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2492   -2.3215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -0.8325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603   -2.0700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055   -0.2095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5078    1.1253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2905    0.0440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2920    0.8690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2492   -0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543    1.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313   -1.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307   -1.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313   -2.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -2.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5537    3.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603   -1.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915    0.7601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925    0.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -2.8077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -0.3210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
 11  2  1  1  0  0  0
 12  3  1  1  0  0  0
  4 18  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 23  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  7 24  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  6  0  0  0
 10 12  1  0  0  0  0
 10 14  1  6  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_ID>
DB03881

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C=C([C@H]2[C@H](O)[C@H](O)[C@@H](CSC)[N+]2([H])[H])C2=C1C(=O)N=CN2[H]

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N4O3S/c1-20-3-6-10(17)11(18)8(16-6)5-2-13-9-7(5)14-4-15-12(9)19/h2,4,6,8,10-11,13,16-18H,3H2,1H3,(H,14,15,19)/p+1/t6-,8+,10-,11+/m1/s1

> <INCHI_KEY>
CEGIKIXYDFDYDN-RXDXJJGDSA-O

> <FORMULA>
C12H17N4O3S

> <MOLECULAR_WEIGHT>
297.353

> <EXACT_MASS>
297.10213612

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9659542686233332

> <JCHEM_AVERAGE_POLARIZABILITY>
29.184636860763973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S)-3,4-dihydroxy-2-[(methylsulfanyl)methyl]-5-{4-oxo-1H,4H,5H-pyrrolo[3,2-d]pyrimidin-7-yl}pyrrolidin-1-ium

> <JCHEM_LOGP>
-0.719704893333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.17401738649519

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.50283583067725

> <JCHEM_PKA_STRONGEST_BASIC>
8.452943777979

> <JCHEM_POLAR_SURFACE_AREA>
114.32000000000001

> <JCHEM_REFRACTIVITY>
88.1875

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03881

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02245

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S,3R,4S,5S)-3,4-Dihydroxy-2-[(methylsulfanyl)methyl]-5-(4-oxo-4,5-dihydro-1H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidinium

$$$$