3-(3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)propanoic acid

• ChemBase ID: 119975
• Molecular Formular: C9H10N4O4
• Molecular Mass: 238.2001
• Monoisotopic Mass: 238.07020482
• SMILES: c12c(c(=O)[nH]c(=O)n1C)[nH]c(n2)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1[nH]c2c(n1)n(C)c(=O)[nH]c2=O
• InChI: InChI=1S/C9H10N4O4/c1-13-7-6(8(16)12-9(13)17)10-4(11-7)2-3-5(14)15/h2-3H2,1H3,(H,10,11)(H,14,15)(H,12,16,17)
• InChIKey: YHGZELDCUZIIRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)propanoic acid
• IUPAC Traditional name: 3-(3-methyl-2,6-dioxo-1,7-dihydropurin-8-yl)propanoic acid
• Synonyms: 3-(3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)propanoic acid

Database IDs

• MDL Number: MFCD12913094
• PubChem SID: 162108048
• PubChem CID: 43840225

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.5436878
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.9987965
• LogD (pH = 7.4): -4.634222
• Log P: -1.0450703
• Molar Refractivity: 55.3718 cm^3
• Polarizability: 20.458807 Å^3
• Polar Surface Area: 115.39 Å^2

PROPERTIES

Physical Property

• Melting Point: 322 - 324°C
• Hydrophobicity(logP): -1.131

Product Information

• Purity: 95%