1,7-dimethyl-1H,2H,3H,4H-[1,3]oxazolo[3,2-g]purine-2,4-dione

• ChemBase ID: 226241
• Molecular Formular: C9H8N4O3
• Molecular Mass: 220.18482
• Monoisotopic Mass: 220.05964014
• SMILES: c12c(n3c(n1)oc(c3)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: Cc1cn2c(o1)nc1c2c(=O)[nH]c(=O)n1C
• InChI: InChI=1S/C9H8N4O3/c1-4-3-13-5-6(10-9(13)16-4)12(2)8(15)11-7(5)14/h3H,1-2H3,(H,11,14,15)
• InChIKey: PKMWGPVJJVDQSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-dimethyl-1H,2H,3H,4H-[1,3]oxazolo[3,2-g]purine-2,4-dione
• IUPAC Traditional name: 1,7-dimethyl-3H-[1,3]oxazolo[3,2-g]purine-2,4-dione

Database IDs

• PubChem SID: 164282151
• PubChem CID: 4972760

CALCULATED PROPERTIES

• Acid pKa: 9.063766
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.63961774
• LogD (pH = 7.4): -0.6487507
• Log P: -0.6395
• Molar Refractivity: 65.1881 cm^3
• Polarizability: 19.155952 Å^3
• Polar Surface Area: 79.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds