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

• ChemBase ID: 30586
• Molecular Formular: C10H12N4O4
• Molecular Mass: 252.22668
• Monoisotopic Mass: 252.08585488
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(cn2)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C10H12N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)4-3-6(15)16/h5H,3-4H2,1-2H3,(H,15,16)
• InChIKey: ZYUPLDFSBVJNIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)propanoic acid
• IUPAC Traditional name: 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid
• Synonyms: 3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-yl)-propionic acid; 3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanoic acid

Database IDs

• CAS Number: 17781-08-7
• MDL Number: MFCD03852344
• PubChem SID: 160993893
• PubChem CID: 907408

CALCULATED PROPERTIES

• Acid pKa: 3.637773
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.689579
• LogD (pH = 7.4): -4.1601405
• Log P: -0.83064955
• Molar Refractivity: 60.6152 cm^3
• Polarizability: 22.264296 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.432

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Classification: Rare Derivatives of Natural Compounds