1-{2-[(2-hydroxyethyl)(methyl)amino]ethyl}-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrochloride

• ChemBase ID: 192551
• Molecular Formular: C12H20ClN5O3
• Molecular Mass: 317.7719
• Monoisotopic Mass: 317.12546721
• SMILES: c12c(c(=O)n(c(=O)n1C)CCN(CCO)C)n(cn2)C.Cl
• Canonical SMILES: OCCN(CCn1c(=O)c2n(C)cnc2n(c1=O)C)C.Cl
• InChI: InChI=1S/C12H19N5O3.ClH/c1-14(6-7-18)4-5-17-11(19)9-10(13-8-15(9)2)16(3)12(17)20;/h8,18H,4-7H2,1-3H3;1H
• InChIKey: MFUQGASUVQFPEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2-hydroxyethyl)(methyl)amino]ethyl}-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrochloride
• IUPAC Traditional name: 1-{2-[(2-hydroxyethyl)(methyl)amino]ethyl}-3,7-dimethylpurine-2,6-dione hydrochloride

Database IDs

• PubChem SID: 164248461
• PubChem CID: 52993747

CALCULATED PROPERTIES

• Acid pKa: 15.593751
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.891254
• LogD (pH = 7.4): -2.1176019
• Log P: -1.2171031
• Molar Refractivity: 74.1426 cm^3
• Polarizability: 27.362823 Å^3
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds