8-chloro-1,3-dimethyl-7-(oxiran-2-ylmethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 85252
• Molecular Formular: C10H11ClN4O3
• Molecular Mass: 270.67234
• Monoisotopic Mass: 270.05196791
• SMILES: n1c(Cl)n(c2c1n(c(=O)n(c2=O)C)C)CC1OC1
• Canonical SMILES: Cn1c(=O)n(C)c2c(c1=O)n(CC1CO1)c(n2)Cl
• InChI: InChI=1S/C10H11ClN4O3/c1-13-7-6(8(16)14(2)10(13)17)15(9(11)12-7)3-5-4-18-5/h5H,3-4H2,1-2H3
• InChIKey: JALJPBUMHBYGDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-1,3-dimethyl-7-(oxiran-2-ylmethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-chloro-1,3-dimethyl-7-(oxiran-2-ylmethyl)purine-2,6-dione
• Synonyms: 8-chloro-1,3-dimethyl-7-(oxiran-2-ylmethyl)-3,7-dihydro-1H-purine-2,6-dione

Database IDs

• MDL Number: MFCD01935753
• PubChem SID: 162072368
• PubChem CID: 2795249

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.20963535
• LogD (pH = 7.4): 0.20963536
• Log P: 0.20963536
• Molar Refractivity: 63.6018 cm^3
• Polarizability: 23.611639 Å^3
• Polar Surface Area: 70.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true