8-[(dimethylamino)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 196019
• Molecular Formular: C10H15N5O2
• Molecular Mass: 237.2584
• Monoisotopic Mass: 237.12257475
• SMILES: c12c(c(=O)n(c(=O)n1C)C)[nH]c(n2)CN(C)C
• Canonical SMILES: CN(Cc1[nH]c2c(n1)n(C)c(=O)n(c2=O)C)C
• InChI: InChI=1S/C10H15N5O2/c1-13(2)5-6-11-7-8(12-6)14(3)10(17)15(4)9(7)16/h5H2,1-4H3,(H,11,12)
• InChIKey: PNBKDXJNLKRCBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(dimethylamino)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-[(dimethylamino)methyl]-1,3-dimethyl-7H-purine-2,6-dione

Database IDs

• PubChem SID: 164251929
• PubChem CID: 853496

CALCULATED PROPERTIES

• Acid pKa: 7.0791287
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7982014
• LogD (pH = 7.4): -1.1774808
• Log P: -1.059364
• Molar Refractivity: 62.8042 cm^3
• Polarizability: 23.112179 Å^3
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds