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

• ChemBase ID: 189424
• Molecular Formular: C13H21N5O4
• Molecular Mass: 311.33694
• Monoisotopic Mass: 311.15935418
• SMILES: c12c(c(=O)n(c(=O)n1C)CCN(C)C)n(cn2)CC(O)CO
• Canonical SMILES: OCC(Cn1cnc2c1c(=O)n(CCN(C)C)c(=O)n2C)O
• InChI: InChI=1S/C13H21N5O4/c1-15(2)4-5-18-12(21)10-11(16(3)13(18)22)14-8-17(10)6-9(20)7-19/h8-9,19-20H,4-7H2,1-3H3
• InChIKey: OKWMTFYIQTVMIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245334
• PubChem CID: 4416898

CALCULATED PROPERTIES

• Acid pKa: 13.909115
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.74087
• LogD (pH = 7.4): -2.9935675
• Log P: -1.847438
• Molar Refractivity: 80.1051 cm^3
• Polarizability: 29.86428 Å^3
• Polar Surface Area: 102.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds