Mrv0541 05041408212D          

 15 16  0  0  1  0            999 V2000
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    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
    0.6411   -0.2854    0.0000 C   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
    1.3556    0.1271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  3  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
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    0.5396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  8  1  6  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  1  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  5  1  0  0  0  0
  6 13  1  6  0  0  0
  6 14  1  1  0  0  0
  7 15  1  1  0  0  0
M  CHG  1  11   1
M  END
> <DATABASE_ID>
DB01978

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(N)NC2=C([N+](C)=CN2C)[C@]([H])(O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N5O/c1-11-3-12(2)5-4(11)6(13)10-7(8)9-5/h3,6-7,9-10,13H,8H2,1-2H3/q+1/t6-,7+/m0/s1

> <INCHI_KEY>
UCYXILDOFXGENE-NKWVEPMBSA-N

> <FORMULA>
C7H14N5O

> <MOLECULAR_WEIGHT>
184.219

> <EXACT_MASS>
184.119835095

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0238895871560023

> <JCHEM_AVERAGE_POLARIZABILITY>
19.15103858891206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,6S)-2-amino-6-hydroxy-7,9-dimethyl-2,3,6,9-tetrahydro-1H-purin-7-ium

> <ALOGPS_LOGP>
-3.54

> <JCHEM_LOGP>
-5.278241081805079

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.119273141995262

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.073038550016165

> <JCHEM_PKA_STRONGEST_BASIC>
5.390282483445298

> <JCHEM_POLAR_SURFACE_AREA>
79.12

> <JCHEM_REFRACTIVITY>
48.69319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01978

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02320

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7,9-Dimethylguanine

$$$$