Mrv1909 12191920362D          

 14 15  0  0  0  0            999 V2000
   -0.9884   -0.1278    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2215    0.1234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2738   -1.3655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215   -1.2044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2738    1.1098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4407   -0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2738    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4407   -0.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -0.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803    0.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169    1.3655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691    1.3655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DB03164

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C1=[N+](C)C=NC2=C1N([H])C=N2

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,1H3,(H2,7,8,9)/p+1

> <INCHI_KEY>
DYGBIJOMQSXREB-UHFFFAOYSA-O

> <FORMULA>
C6H8N5

> <MOLECULAR_WEIGHT>
150.1612

> <EXACT_MASS>
150.077970281

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9540083606703601

> <JCHEM_AVERAGE_POLARIZABILITY>
14.744164544834636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-1-methyl-7H-purin-1-ium

> <ALOGPS_LOGP>
-2.91

> <JCHEM_LOGP>
-5.514521314471745

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.316614929892403

> <JCHEM_PKA_STRONGEST_BASIC>
2.4177245963126475

> <JCHEM_POLAR_SURFACE_AREA>
71.47

> <JCHEM_REFRACTIVITY>
42.689499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-5-[(5S,7R,8S,9R)-8,9-dihydroxy-2,4-dioxo-7-[(phosphonooxy)methyl]-6-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-[N-hydroxy-N-(hydroxymethyl)amino]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03164

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02082

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-amino-1-methyl-7H-purin-1-ium

> <SYNONYMS>
6-amino-1-methylpurine

$$$$