3-[8-(chloromethyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl]propanenitrile

• ChemBase ID: 123746
• Molecular Formular: C10H10ClN5O2
• Molecular Mass: 267.6717
• Monoisotopic Mass: 267.05230227
• SMILES: c12c(c(=O)[nH]c(=O)n1C)n(c(n2)CCl)CCC#N
• Canonical SMILES: N#CCCn1c(CCl)nc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C10H10ClN5O2/c1-15-8-7(9(17)14-10(15)18)16(4-2-3-12)6(5-11)13-8/h2,4-5H2,1H3,(H,14,17,18)
• InChIKey: NGAOEDWJAABKJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[8-(chloromethyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl]propanenitrile
• IUPAC Traditional name: 3-[8-(chloromethyl)-3-methyl-2,6-dioxo-1H-purin-7-yl]propanenitrile
• Synonyms: 3-(8-(chloromethyl)-3-methyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)propanenitrile

Database IDs

• PubChem SID: 162218099
• PubChem CID: 43840187

CALCULATED PROPERTIES

• Acid pKa: 9.257344
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3360433
• LogD (pH = 7.4): -0.34188962
• Log P: -0.3359682
• Molar Refractivity: 63.8917 cm^3
• Polarizability: 23.40865 Å^3
• Polar Surface Area: 91.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true