Mrv0541 02231217532D          

 25 28  0  0  1  0            999 V2000
   -0.6955    3.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9677    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526    1.4216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2776    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901    2.1360    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1026    2.8505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4046    1.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9756    2.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9677    2.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
  8 14  1  0  0  0  0
 15 14  1  6  0  0  0
  3 15  1  0  0  0  0
  6 15  1  0  0  0  0
  5 16  1  1  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04753

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H]1O[C@H]([C@@H]2O[C@H](CP(O)(O)=O)O[C@H]12)C1=CNC2=C1NC=NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N3O8P/c17-2-6-11-12(24-7(23-11)3-25(19,20)21)10(22-6)5-1-14-9-8(5)15-4-16-13(9)18/h1,4,6-7,10-12,14,17H,2-3H2,(H,15,16,18)(H2,19,20,21)/t6-,7-,10+,11-,12+/m1/s1

> <INCHI_KEY>
ZOEDLCUBOBTIHG-USQSKNHBSA-N

> <FORMULA>
C13H16N3O8P

> <MOLECULAR_WEIGHT>
373.2552

> <EXACT_MASS>
373.067501015

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1266332236411456

> <JCHEM_AVERAGE_POLARIZABILITY>
32.83165019319176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3aR,4R,6S,6aS)-4-(hydroxymethyl)-6-{4-oxo-1H,4H,5H-pyrrolo[3,2-d]pyrimidin-7-yl}-tetrahydro-2H-furo[3,4-d][1,3]dioxol-2-yl]methyl}phosphonic acid

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-1.9769361093333329

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.14906120825902

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7295573894670104

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3087792478078186

> <JCHEM_POLAR_SURFACE_AREA>
162.7

> <JCHEM_REFRACTIVITY>
81.86189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04753

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-DEAZAINOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE

$$$$