2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetohydrazide

• ChemBase ID: 239794
• Molecular Formular: C9H12N6O3
• Molecular Mass: 252.22998
• Monoisotopic Mass: 252.09708827
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(cn2)CC(=O)NN
• Canonical SMILES: NNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C9H12N6O3/c1-13-7-6(8(17)14(2)9(13)18)15(4-11-7)3-5(16)12-10/h4H,3,10H2,1-2H3,(H,12,16)
• InChIKey: CKGMAMKOFJZTBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetohydrazide
• IUPAC Traditional name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetohydrazide
• Synonyms: 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetohydrazide

Database IDs

• MDL Number: MFCD00111275
• PubChem SID: 164295704
• PubChem CID: 2807064

CALCULATED PROPERTIES

• Acid pKa: 11.751126
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1743844
• LogD (pH = 7.4): -2.1711404
• Log P: -2.1710806
• Molar Refractivity: 62.2221 cm^3
• Polarizability: 22.520752 Å^3
• Polar Surface Area: 113.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.739

Product Information

• Purity: 95%