7-benzyl-8-[(2-bromoethyl)amino]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 80194
• Molecular Formular: C16H18BrN5O2
• Molecular Mass: 392.25042
• Monoisotopic Mass: 391.06438684
• SMILES: n1c(NCCBr)n(c2c1n(c(=O)n(c2=O)C)C)Cc1ccccc1
• Canonical SMILES: BrCCNc1nc2c(n1Cc1ccccc1)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C16H18BrN5O2/c1-20-13-12(14(23)21(2)16(20)24)22(15(19-13)18-9-8-17)10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,18,19)
• InChIKey: KDESARBSDAZGJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-benzyl-8-[(2-bromoethyl)amino]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 7-benzyl-8-[(2-bromoethyl)amino]-1,3-dimethylpurine-2,6-dione
• Synonyms: 7-benzyl-8-[(2-bromoethyl)amino]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Database IDs

• MDL Number: MFCD00829263
• PubChem SID: 162067314
• PubChem CID: 2775902

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1858392
• LogD (pH = 7.4): 2.1858408
• Log P: 2.1858408
• Molar Refractivity: 96.4377 cm^3
• Polarizability: 34.964573 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true