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

• ChemBase ID: 163048
• Molecular Formular: C10H13BrN4O2
• Molecular Mass: 301.13982
• Monoisotopic Mass: 300.02218768
• SMILES: n1(c(=O)n(c2c(c1=O)n(cn2)C)C)CCCBr
• Canonical SMILES: BrCCCn1c(=O)c2n(C)cnc2n(c1=O)C
• InChI: InChI=1S/C10H13BrN4O2/c1-13-6-12-8-7(13)9(16)15(5-3-4-11)10(17)14(8)2/h6H,3-5H2,1-2H3
• InChIKey: GCEJJEYAPRULFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromopropyl)-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 1-(3-bromopropyl)-3,7-dimethylpurine-2,6-dione
• Synonyms: 1-(3-Bromopropyl)-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione; 1-(3-Bromopropyl)theobromine

Database IDs

• CAS Number: 6493-10-3
• PubChem SID: 162257183
• PubChem CID: 3778313

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.36429912
• LogD (pH = 7.4): 0.36429924
• Log P: 0.36429927
• Molar Refractivity: 67.0234 cm^3
• Polarizability: 24.40638 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true