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

• ChemBase ID: 188675
• Molecular Formular: C11H18ClN5O2
• Molecular Mass: 287.74592
• Monoisotopic Mass: 287.11490252
• SMILES: n1(c2c(c(=O)n(c1=O)C)[nH]cn2)CCCN(C)C.Cl
• Canonical SMILES: CN(CCCn1c(=O)n(C)c(=O)c2c1nc[nH]2)C.Cl
• InChI: InChI=1S/C11H17N5O2.ClH/c1-14(2)5-4-6-16-9-8(12-7-13-9)10(17)15(3)11(16)18;/h7H,4-6H2,1-3H3,(H,12,13);1H
• InChIKey: OPQNUXVFHMFISV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244585
• PubChem CID: 45595558

CALCULATED PROPERTIES

• Acid pKa: 7.7774076
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.0162115
• LogD (pH = 7.4): -2.7129357
• Log P: -1.9769565
• Molar Refractivity: 67.819 cm^3
• Polarizability: 24.941032 Å^3
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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