444833
  -OEChem-11101914193D

 38 40  0     1  0  0  0  0  0999 V2000
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    0.0587    2.6848   -1.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0099    3.3120   -0.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7422   -0.1111    0.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5087   -2.2400    1.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5977   -2.3357   -0.9991 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4085   -1.6859   -0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9672   -1.2662   -0.6007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522    1.1107    1.3681 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090    0.8924    0.5314 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3619   -1.2042   -0.3175 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3402   -2.5985   -0.4800 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4223    1.7791    0.3829 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8451    1.1873    0.8657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3459    1.6955   -0.9311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7802    1.9203   -0.4764 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7962    1.1611    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266   -0.2176    0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1325   -0.1630    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9818    1.7994    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957   -0.3191    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932   -1.5599   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601   -2.3712   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291    2.8322    0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547    1.7555    1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605    0.7152   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5048    1.5793   -1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857    0.1319    1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4569   -0.7186    1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231   -0.8235    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932    2.8176    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    2.5344   -2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8495    3.7670   -1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9869    1.0927    0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528   -1.1739   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884   -3.1945   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0125   -3.0736    1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215   -3.1821   -1.3744 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
  2 15  1  0  0  0  0
  2 32  1  0  0  0  0
  3 16  1  0  0  0  0
  3 33  1  0  0  0  0
  4 18  1  0  0  0  0
  5 37  1  0  0  0  0
  6 38  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 28  1  0  0  0  0
 10 20  1  0  0  0  0
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 23 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02075

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VJTAXXUIRYOXBT-KUBHLMPHSA-N/SDF?record_type=3d

> <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

$$$$