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

• ChemBase ID: 13829
• Molecular Formular: C8H8N4O4
• Molecular Mass: 224.17352
• Monoisotopic Mass: 224.05455476
• SMILES: c12c(n(c(=O)[nH]c2=O)C)ncn1CC(=O)O
• Canonical SMILES: OC(=O)Cn1cnc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C8H8N4O4/c1-11-6-5(7(15)10-8(11)16)12(3-9-6)2-4(13)14/h3H,2H2,1H3,(H,13,14)(H,10,15,16)
• InChIKey: AGASXISVTOCAIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00630738
• PubChem SID: 160977136
• PubChem CID: 676512

CALCULATED PROPERTIES

• Acid pKa: 3.1392343
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.6256382
• LogD (pH = 7.4): -4.752533
• Log P: -1.2913383
• Molar Refractivity: 51.0191 cm^3
• Polarizability: 18.658447 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false