7-(3-chloro-2-hydroxypropyl)-1,3-dimethyl-8-(morpholin-4-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 79969
• Molecular Formular: C14H20ClN5O4
• Molecular Mass: 357.7927
• Monoisotopic Mass: 357.12038183
• SMILES: n1c(N2CCOCC2)n(c2c1n(c(=O)n(c2=O)C)C)CC(O)CCl
• Canonical SMILES: ClCC(Cn1c(nc2c1c(=O)n(c(=O)n2C)C)N1CCOCC1)O
• InChI: InChI=1S/C14H20ClN5O4/c1-17-11-10(12(22)18(2)14(17)23)20(8-9(21)7-15)13(16-11)19-3-5-24-6-4-19/h9,21H,3-8H2,1-2H3
• InChIKey: PYXQPLWHEJDRCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chloro-2-hydroxypropyl)-1,3-dimethyl-8-(morpholin-4-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 7-(3-chloro-2-hydroxypropyl)-1,3-dimethyl-8-(morpholin-4-yl)purine-2,6-dione
• Synonyms: 7-(3-chloro-2-hydroxypropyl)-1,3-dimethyl-8-morpholino-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Database IDs

• MDL Number: MFCD00218845
• PubChem SID: 162044732
• PubChem CID: 2775672

CALCULATED PROPERTIES

• Acid pKa: 13.892864
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.062302496
• LogD (pH = 7.4): 0.06230258
• Log P: 0.062302724
• Molar Refractivity: 88.1134 cm^3
• Polarizability: 32.597202 Å^3
• Polar Surface Area: 91.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true