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

• ChemBase ID: 85261
• Molecular Formular: C17H20ClN5O3
• Molecular Mass: 377.8254
• Monoisotopic Mass: 377.12546721
• SMILES: n1c(NCc2ccccc2)n(c2c1n(c(=O)n(c2=O)C)C)CC(O)CCl
• Canonical SMILES: ClCC(Cn1c(NCc2ccccc2)nc2c1c(=O)n(c(=O)n2C)C)O
• InChI: InChI=1S/C17H20ClN5O3/c1-21-14-13(15(25)22(2)17(21)26)23(10-12(24)8-18)16(20-14)19-9-11-6-4-3-5-7-11/h3-7,12,24H,8-10H2,1-2H3,(H,19,20)
• InChIKey: PLXYHMGILDRIJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(benzylamino)-7-(3-chloro-2-hydroxypropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-(benzylamino)-7-(3-chloro-2-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
• Synonyms: 8-(benzylamino)-7-(3-chloro-2-hydroxypropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-2,6-purinedione

Database IDs

• MDL Number: MFCD01313823
• PubChem SID: 162072377
• PubChem CID: 2795256

CALCULATED PROPERTIES

• Acid pKa: 13.893134
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3700091
• LogD (pH = 7.4): 1.3700104
• Log P: 1.3700106
• Molar Refractivity: 99.4167 cm^3
• Polarizability: 36.5503 Å^3
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true