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

• ChemBase ID: 189248
• Molecular Formular: C10H16ClN5O2
• Molecular Mass: 273.71934
• Monoisotopic Mass: 273.09925246
• SMILES: n1(c(=O)n(c2c(c1=O)[nH]cn2)C)CCN(C)C.Cl
• Canonical SMILES: CN(CCn1c(=O)c2[nH]cnc2n(c1=O)C)C.Cl
• InChI: InChI=1S/C10H15N5O2.ClH/c1-13(2)4-5-15-9(16)7-8(12-6-11-7)14(3)10(15)17;/h6H,4-5H2,1-3H3,(H,11,12);1H
• InChIKey: IFSJUAXWCURVNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245158
• PubChem CID: 12331039

CALCULATED PROPERTIES

• Acid pKa: 7.7286654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6460316
• LogD (pH = 7.4): -2.0236027
• Log P: -1.7262441
• Molar Refractivity: 62.9536 cm^3
• Polarizability: 23.114542 Å^3
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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