8-(chloromethyl)-7-(2-methoxyethyl)-3-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 249529
• Molecular Formular: C12H17ClN4O3
• Molecular Mass: 300.74138
• Monoisotopic Mass: 300.0989181
• SMILES: c12c(c(=O)[nH]c(=O)n1CCC)n(c(n2)CCl)CCOC
• Canonical SMILES: CCCn1c(=O)[nH]c(=O)c2c1nc(n2CCOC)CCl
• InChI: InChI=1S/C12H17ClN4O3/c1-3-4-17-10-9(11(18)15-12(17)19)16(5-6-20-2)8(7-13)14-10/h3-7H2,1-2H3,(H,15,18,19)
• InChIKey: GEHJOQIEKFFYIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(chloromethyl)-7-(2-methoxyethyl)-3-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-(chloromethyl)-7-(2-methoxyethyl)-3-propyl-1H-purine-2,6-dione
• Synonyms: 8-(chloromethyl)-7-(2-methoxyethyl)-3-propyl-3,7-dihydro-1H-purine-2,6-dione

Database IDs

• MDL Number: MFCD06655880
• PubChem SID: 164305439
• PubChem CID: 4962457

CALCULATED PROPERTIES

• Acid pKa: 9.247014
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.72336483
• LogD (pH = 7.4): 0.7173788
• Log P: 0.7234417
• Molar Refractivity: 74.4445 cm^3
• Polarizability: 27.804335 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.735

Product Information

• Purity: 95%