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

• ChemBase ID: 189083
• Molecular Formular: C15H25N5O4
• Molecular Mass: 339.3901
• Monoisotopic Mass: 339.19065431
• SMILES: c12c(c(=O)n(c(=O)n1C)CCN(CC)CC)n(cn2)CC(O)CO
• Canonical SMILES: OCC(Cn1cnc2c1c(=O)n(CCN(CC)CC)c(=O)n2C)O
• InChI: InChI=1S/C15H25N5O4/c1-4-18(5-2)6-7-20-14(23)12-13(17(3)15(20)24)16-10-19(12)8-11(22)9-21/h10-11,21-22H,4-9H2,1-3H3
• InChIKey: MTIAAZFBFDTPDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244993
• PubChem CID: 5094430

CALCULATED PROPERTIES

• Acid pKa: 13.90912
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.3648624
• LogD (pH = 7.4): -2.801661
• Log P: -1.1338221
• Molar Refractivity: 89.6023 cm^3
• Polarizability: 33.51203 Å^3
• Polar Surface Area: 102.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds