8-{[3-(diethylamino)-2-hydroxypropoxy]methyl}-1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrochloride

• ChemBase ID: 189173
• Molecular Formular: C16H28ClN5O4
• Molecular Mass: 389.87762
• Monoisotopic Mass: 389.18298208
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(c(n2)COCC(CN(CC)CC)O)C.Cl
• Canonical SMILES: CCN(CC(COCc1nc2c(n1C)c(=O)n(c(=O)n2C)C)O)CC.Cl
• InChI: InChI=1S/C16H27N5O4.ClH/c1-6-21(7-2)8-11(22)9-25-10-12-17-14-13(18(12)3)15(23)20(5)16(24)19(14)4;/h11,22H,6-10H2,1-5H3;1H
• InChIKey: AFRVHKZWONJPTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[3-(diethylamino)-2-hydroxypropoxy]methyl}-1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrochloride
• IUPAC Traditional name: 8-{[3-(diethylamino)-2-hydroxypropoxy]methyl}-1,3,7-trimethylpurine-2,6-dione hydrochloride

Database IDs

• PubChem SID: 164245083
• PubChem CID: 52993641

CALCULATED PROPERTIES

• Acid pKa: 14.097429
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.86578
• LogD (pH = 7.4): -2.5401618
• Log P: -0.4947769
• Molar Refractivity: 94.2041 cm^3
• Polarizability: 35.40498 Å^3
• Polar Surface Area: 91.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds