7-(2,3-dihydroxypropyl)-1-[3-(dimethylamino)propyl]-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione dihydrochloride

• ChemBase ID: 188683
• Molecular Formular: C14H25Cl2N5O4
• Molecular Mass: 398.2854
• Monoisotopic Mass: 397.12835967
• SMILES: c12c(c(=O)n(c(=O)n1C)CCCN(C)C)n(cn2)CC(O)CO.Cl.Cl
• Canonical SMILES: OCC(Cn1cnc2c1c(=O)n(CCCN(C)C)c(=O)n2C)O.Cl.Cl
• InChI: InChI=1S/C14H23N5O4.2ClH/c1-16(2)5-4-6-19-13(22)11-12(17(3)14(19)23)15-9-18(11)7-10(21)8-20;;/h9-10,20-21H,4-8H2,1-3H3;2*1H
• InChIKey: JVNNESVBECLFLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2,3-dihydroxypropyl)-1-[3-(dimethylamino)propyl]-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione dihydrochloride
• IUPAC Traditional name: 7-(2,3-dihydroxypropyl)-1-[3-(dimethylamino)propyl]-3-methylpurine-2,6-dione dihydrochloride

Database IDs

• PubChem SID: 164244593
• PubChem CID: 52993618

CALCULATED PROPERTIES

• Acid pKa: 13.909127
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.1109676
• LogD (pH = 7.4): -3.6790905
• Log P: -1.7874783
• Molar Refractivity: 84.9705 cm^3
• Polarizability: 31.687096 Å^3
• Polar Surface Area: 102.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Classification: Derivatives & analogs of Natural Compounds