Mrv0541 05031423032D          

 26 28  0  0  1  0            999 V2000
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.8736    0.0000 C   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
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.0890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0992    1.8341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0992    1.0091    0.0000 C   0  0  2  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
    0.8838    0.7541    0.0000 C   0  0  1  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
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    0.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    4.6144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853    3.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160    4.0847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457    3.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006    3.8298    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361    2.4377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583    2.6439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6359    1.3836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  2  1  1  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  1  1  0  0  0  0
 11  3  2  0  0  0  0
 12  3  1  0  0  0  0
 12  9  2  0  0  0  0
 13  4  2  0  0  0  0
 13  9  1  0  0  0  0
 14  4  1  0  0  0  0
 14  5  1  0  0  0  0
 10 14  1  6  0  0  0
  7 15  1  6  0  0  0
  8 16  1  6  0  0  0
 20  2  1  0  0  0  0
 21  6  1  0  0  0  0
 21 10  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  2  0  0  0  0
 22 20  1  0  0  0  0
  6 23  1  6  0  0  0
  7 24  1  1  0  0  0
  8 25  1  1  0  0  0
 10 26  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03200

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(COP(O)(O)=O)O[C@]([H])(N2C=NC3=NC=NC=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N4O7P/c15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-9-5(14)1-11-3-12-9/h1,3-4,6-8,10,15-16H,2H2,(H2,17,18,19)/t6-,7-,8-,10+/m1/s1

> <INCHI_KEY>
NICKPTPNIMHUHB-DQUBFYRCSA-N

> <FORMULA>
C10H13N4O7P

> <MOLECULAR_WEIGHT>
332.2066

> <EXACT_MASS>
332.052185302

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9181749001487423

> <JCHEM_AVERAGE_POLARIZABILITY>
28.09640393318964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5S)-3,4-dihydroxy-5-(7H-purin-7-yl)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.76

> <JCHEM_LOGP>
-3.6861915174871323

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2507225766643995

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.11394448266035755

> <JCHEM_PKA_STRONGEST_BASIC>
2.9162092451077206

> <JCHEM_POLAR_SURFACE_AREA>
160.04999999999998

> <JCHEM_REFRACTIVITY>
70.6748

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03200

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00316

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-Alpha-D-Ribofuranosyl-Purine-5'-Phosphate

$$$$