3D structure for 6-amino-1-methyl-7H-purin-1-ium (DB03164)

444453
  -OEChem-12191915363D

19 20  0     0  0  0  0  0  0999 V2000
    1.6610   -0.2889    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5871    1.3453   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701   -1.8430   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3424   -0.7517    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238    2.0912    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745    0.5520   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827    0.7967   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   -0.7473   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1408   -1.5225    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166   -0.1518    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    0.5199    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038    2.3565   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297   -2.3602    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    0.3874    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5976   -1.1337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131    0.3878   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6885    0.9088    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049    2.8913    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.2443    0.0006 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 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DB03164

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DYGBIJOMQSXREB-UHFFFAOYSA-O/SDF?record_type=3d

> <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

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 6-amino-1-methyl-7H-purin-1-ium (DB03164)

Structure for 6-amino-1-methyl-7H-purin-1-ium (DB03164)