PDB Chemical Component 39A

Ideal Model

Chemical Description

Name 6-AMINO-3,9-DIMETHYL-9H-PURIN-3-IUM
Synonyms 3,9-DIMETHYLADENINE
Formula C7 H10 N5
Formal charge 1
Molecular weight 164.188 g/mol
Component type NON-POLYMER

Chemical features

Atom count 22
Chiral atom count 0
Bond count 23
Aromatic bond count 10

Chemical Identifiers

Systematic name (ACDLabs) 6-amino-3,9-dimethyl-9H-purin-3-ium
Systematic name (OpenEye OEToolkits) 3,9-dimethylpurin-3-ium-6-amine

Chemical Descriptors

Stereo SMILES (CACTVS) Cn1cnc2c(N)nc[n+](C)c12
SMILES (CACTVS) Cn1cnc2c(N)nc[n+](C)c12
Stereo SMILES (OpenEye) Cn1cnc2c1[n+](cnc2N)C
InChI descriptor InChI=1/C7H9N5/c1-11-3-9-5-6(8)10-4-12(2)7(5)11/h3-4,8H,1-2H3/p+1/fC7H10N5/h8H/q+1
InChIKey descriptor YXTNRNJPEDJTNF-FBUWVFPDCH

Status Information

Last modified 2008-10-14
Created 2003-07-07
Release status REL
Model PDB code 1PU7
Processing site RCSB