Mrv0541 02231218502D          

 27 29  0  0  1  0            999 V2000
    9.7100   -8.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4429   -9.0493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7100   -8.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0143   -9.1797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4553   -7.7387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3310   -8.0119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0143   -7.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3310   -8.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9274   -8.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0143   -6.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6416   -9.1673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0951  -10.5959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7721  -10.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3559  -11.3786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4429  -10.5959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1821  -11.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8713  -12.0619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3061  -10.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5976  -10.7640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7885  -11.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3948  -10.8298    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1930  -11.0863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7994  -10.5074    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101  -10.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6147   -9.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5194  -11.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9441  -11.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  9  2  1  0  0  0  0
 15  2  1  1  0  0  0
  5  3  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  8  6  1  0  0  0  0
  7  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 12 18  1  1  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 14 17  1  6  0  0  0
 16 15  1  0  0  0  0
 19 18  1  0  0  0  0
 23 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 24 21  2  0  0  0  0
 26 21  1  0  0  0  0
 23 22  1  0  0  0  0
 25 23  2  0  0  0  0
 27 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03491

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1

> <INCHI_KEY>
CIKGWCTVFSRMJU-KVQBGUIXSA-N

> <FORMULA>
C10H15N5O10P2

> <MOLECULAR_WEIGHT>
427.2011

> <EXACT_MASS>
427.029414749

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.43094326213099

> <JCHEM_AVERAGE_POLARIZABILITY>
34.98723478823068

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-2.525215307839604

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.211297726297774

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7947368985682397

> <JCHEM_PKA_STRONGEST_BASIC>
0.5001818707575546

> <JCHEM_POLAR_SURFACE_AREA>
228.04999999999995

> <JCHEM_REFRACTIVITY>
84.85619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03491

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01179

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-Deoxyguanosine-5'-Diphosphate

$$$$