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

• ChemBase ID: 85150
• Molecular Formular: C12H18ClN5O3
• Molecular Mass: 315.75602
• Monoisotopic Mass: 315.10981714
• SMILES: n1c(NCCO)n(c2c1n(c(=O)n(c2=O)C)C)CC(Cl)C
• Canonical SMILES: OCCNc1nc2c(n1CC(Cl)C)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C12H18ClN5O3/c1-7(13)6-18-8-9(15-11(18)14-4-5-19)16(2)12(21)17(3)10(8)20/h7,19H,4-6H2,1-3H3,(H,14,15)
• InChIKey: IESMDKXJUZPNOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00831963
• PubChem SID: 162072266
• PubChem CID: 2795173

CALCULATED PROPERTIES

• Acid pKa: 15.5834675
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.0023438006
• LogD (pH = 7.4): 0.0023453743
• Log P: 0.0023453974
• Molar Refractivity: 79.5527 cm^3
• Polarizability: 28.90782 Å^3
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true