virtualchemistry.org - GROMACS Molecule Database - 2-amino-7-methyl-1H-purin-6-one

Summary

IUPAC name 2-amino-7-methyl-1H-purin-6-one
Synonyms 578-76-7, InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12), 7-methylguanin
CAS number 578-76-7
ChemSpider ID NA
PubChem ID 135398679
Molecular weight 165.15 Da
Formula C₆H₇N₅O
Multiplicity 1
Point group C₁
Symmetry number 1
Rotatable bonds NA
StdInChi InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)

Liquid properties

Property Unit T (K) Experiment GAFF-ESP-2012 OPLS CGenFF COSMO-RS kowwin GAFF-ESP XlogP3

Flexible models Hydrogen constrained All bonds constrained.

Gas properties

Property Unit T (K) Experiment G2 G3 G4 CBS-QB3 W1BD W1U B3LYP/aug-cc-pVTZ BS CGenFF GAFF-BCC-2018 GAFF-ESP-2018 AXpp AXpg AXps

Summary

Liquid properties

Gas properties

References