7-(3-chloro-2-hydroxypropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 80171
• Molecular Formular: C10H13ClN4O3
• Molecular Mass: 272.68822
• Monoisotopic Mass: 272.06761798
• SMILES: n1(c2c(c(=O)n(c1=O)C)n(CC(O)CCl)cn2)C
• Canonical SMILES: ClCC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)O
• InChI: InChI=1S/C10H13ClN4O3/c1-13-8-7(9(17)14(2)10(13)18)15(5-12-8)4-6(16)3-11/h5-6,16H,3-4H2,1-2H3
• InChIKey: XGBUEEIOXSVEQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chloro-2-hydroxypropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 7-(3-chloro-2-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
• Synonyms: 7-(3-chloro-2-hydroxypropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Database IDs

• MDL Number: MFCD00446606
• PubChem SID: 162067291
• PubChem CID: 2775878

CALCULATED PROPERTIES

• Acid pKa: 13.899111
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5114908
• LogD (pH = 7.4): -0.5114908
• Log P: -0.5114907
• Molar Refractivity: 65.137 cm^3
• Polarizability: 24.111399 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true