Mrv1909 11101919192D          

 26 28  0  0  0  0            999 V2000
    0.5537    2.9152    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9572   -0.8346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603    0.9603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074    2.1300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3389    3.1688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001    3.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2459   -3.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312    2.6616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    0.0662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492   -2.7142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2459   -1.2252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603   -2.4627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055   -0.6020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5078    0.7327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2906   -0.3484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2921    0.4765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2492   -1.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543    1.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313   -1.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307   -2.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313   -2.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2459   -2.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603   -1.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897    0.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -3.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2459   -0.7136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  2  0  0  0  0
 15  2  1  1  0  0  0
 16  3  1  1  0  0  0
  4 18  1  0  0  0  0
  7 22  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 25  1  0  0  0  0
 11 19  1  0  0  0  0
 11 23  1  0  0  0  0
 11 26  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  6  0  0  0
 14 16  1  0  0  0  0
 14 18  1  6  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02075

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N4O7P/c16-9-5(2-22-23(19,20)21)15-7(10(9)17)4-1-12-8-6(4)13-3-14-11(8)18/h1,3,5,7,9-10,12,15-17H,2H2,(H,13,14,18)(H2,19,20,21)/t5-,7+,9-,10+/m1/s1

> <INCHI_KEY>
VJTAXXUIRYOXBT-KUBHLMPHSA-N

> <FORMULA>
C11H15N4O7P

> <MOLECULAR_WEIGHT>
346.2332

> <EXACT_MASS>
346.067835366

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
29.26179469763412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.30

> <JCHEM_LOGP>
-3.5468278578296024

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.519482299248968

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5022794786744966

> <JCHEM_PKA_STRONGEST_BASIC>
8.618684713720327

> <JCHEM_POLAR_SURFACE_AREA>
176.5

> <JCHEM_REFRACTIVITY>
76.81190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5S)-3,4-dihydroxy-5-{4-oxo-1H,5H-pyrrolo[3,2-d]pyrimidin-7-yl}pyrrolidin-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02075

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01929

> <DRUG_GROUPS>
experimental

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

$$$$