8-chloro-3-methyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 262500
• Molecular Formular: C6H5ClN4O2
• Molecular Mass: 200.5825
• Monoisotopic Mass: 200.0101031
• SMILES: c12c(c(=O)[nH]c(=O)n1C)nc([nH]2)Cl
• Canonical SMILES: Clc1nc2c([nH]1)n(C)c(=O)[nH]c2=O
• InChI: InChI=1S/C6H5ClN4O2/c1-11-3-2(8-5(7)9-3)4(12)10-6(11)13/h1H3,(H,8,9)(H,10,12,13)
• InChIKey: ZQINVZROMLALDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-3-methyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-chloro-3-methyl-1,9-dihydropurine-2,6-dione
• Synonyms: 8-chloro-3-methyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione

Database IDs

• MDL Number: MFCD13195861
• PubChem SID: 164318410
• PubChem CID: 12617584

CALCULATED PROPERTIES

• Acid pKa: 7.734748
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.12051478
• LogD (pH = 7.4): -0.25971442
• Log P: -0.11830071
• Molar Refractivity: 43.754 cm^3
• Polarizability: 16.380606 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.15

Product Information

• Purity: 95%