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

• ChemBase ID: 71688
• Molecular Formular: C11H14N4O4
• Molecular Mass: 266.25326
• Monoisotopic Mass: 266.10150495
• SMILES: n1(c(=O)n(C)c2c(c1=O)n(cn2)CCC(=O)OC)C
• Canonical SMILES: COC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C11H14N4O4/c1-13-9-8(10(17)14(2)11(13)18)15(6-12-9)5-4-7(16)19-3/h6H,4-5H2,1-3H3
• InChIKey: SEVAXQQXPYEWBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)propanoate
• IUPAC Traditional name: methyl 3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)propanoate; methyl 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
• Synonyms: Methyl 3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanoate; methyl 3-(1,3-dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)propanoate

Database IDs

• PubChem SID: 162103819
• PubChem CID: 17027053

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6847556
• LogD (pH = 7.4): -0.6847555
• Log P: -0.6847555
• Molar Refractivity: 65.3843 cm^3
• Polarizability: 24.307364 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT