3-{[(4-chlorophenoxy)({[3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy}propanenitrile

• ChemBase ID: 182216
• Molecular Formular: C19H21ClN3O8P
• Molecular Mass: 485.812101
• Monoisotopic Mass: 485.07547896
• SMILES: n1(c(=O)[nH]c(=O)c(c1)C)C1OC(C(C1)O)COP(=O)(Oc1ccc(Cl)cc1)OCCC#N
• Canonical SMILES: N#CCCOP(=O)(Oc1ccc(cc1)Cl)OCC1OC(CC1O)n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H21ClN3O8P/c1-12-10-23(19(26)22-18(12)25)17-9-15(24)16(30-17)11-29-32(27,28-8-2-7-21)31-14-5-3-13(20)4-6-14/h3-6,10,15-17,24H,2,8-9,11H2,1H3,(H,22,25,26)
• InChIKey: CSTDPXBQOOLNCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-chlorophenoxy)({[3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy}propanenitrile
• IUPAC Traditional name: 3-({4-chlorophenoxy[3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphoryl}oxy)propanenitrile

Database IDs

• PubChem SID: 164238126
• PubChem CID: 3803313

CALCULATED PROPERTIES

• Acid pKa: 9.960286
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5482349
• LogD (pH = 7.4): 1.5470698
• Log P: 1.5482498
• Molar Refractivity: 109.5952 cm^3
• Polarizability: 43.696392 Å^3
• Polar Surface Area: 147.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds