8-amino-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 186831
• Molecular Formular: C7H9N5O2
• Molecular Mass: 195.17866
• Monoisotopic Mass: 195.07562455
• SMILES: c12c(c(=O)n(c(=O)n1C)C)[nH]c(n2)N
• Canonical SMILES: Nc1[nH]c2c(n1)n(C)c(=O)n(c2=O)C
• InChI: InChI=1S/C7H9N5O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H3,8,9,10)
• InChIKey: ZZESAIGPDOBLKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-amino-1,3-dimethyl-7H-purine-2,6-dione

Database IDs

• PubChem SID: 164242741
• PubChem CID: 95034

CALCULATED PROPERTIES

• Acid pKa: 8.28297
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.91465956
• LogD (pH = 7.4): -0.96052057
• Log P: -0.9139976
• Molar Refractivity: 49.1082 cm^3
• Polarizability: 17.300636 Å^3
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds