Mrv0541 02231216032D          

 20 21  0  0  1  0            999 V2000
   -0.7056   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -0.7930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4201   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -0.7930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882   -0.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402   -1.0705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277   -1.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208   -1.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -2.2266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237   -3.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716   -3.6243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7307   -3.1827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827   -2.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0897   -2.7412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378   -0.3805    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523    0.0320    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8503   -1.0950    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0253    0.3340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
M  CHG  2  18  -1  19  -1
M  END
> <DATABASE_ID>
DB02222

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](CN1C=NC2=C1N=C(N)N=C2N)OCP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N6O4P/c1-5(19-4-20(16,17)18)2-15-3-12-6-7(10)13-9(11)14-8(6)15/h3,5H,2,4H2,1H3,(H2,16,17,18)(H4,10,11,13,14)/p-2/t5-/m0/s1

> <INCHI_KEY>
LWEKFDHXJHJYGB-YFKPBYRVSA-L

> <FORMULA>
C9H13N6O4P

> <MOLECULAR_WEIGHT>
300.2111

> <EXACT_MASS>
300.073589446

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9312441222722384

> <JCHEM_AVERAGE_POLARIZABILITY>
26.829118880157385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[(2S)-1-(2,6-diamino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonate

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-4.257720590058703

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.9262665292837

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4103702956944166

> <JCHEM_PKA_STRONGEST_BASIC>
5.608523126076718

> <JCHEM_POLAR_SURFACE_AREA>
168.06

> <JCHEM_REFRACTIVITY>
69.938

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02222

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00361

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,6-Diamino-(S)-9-[2-(Phosphonomethoxy)Propyl]Purine

$$$$