2-{[2-(N-{[N-(9-{[2-(acetyloxy)ethoxy]methyl}-6-chloro-9H-purin-2-yl)formamido]methyl}formamido)-6-chloro-9H-purin-9-yl]methoxy}ethyl acetate

• ChemBase ID: 162141
• Molecular Formular: C23H24Cl2N10O8
• Molecular Mass: 639.40486
• Monoisotopic Mass: 638.11556314
• SMILES: n1c(nc2c(c1Cl)ncn2COCCOC(=O)C)N(CN(c1nc(c2c(n1)n(cn2)COCCOC(=O)C)Cl)C=O)C=O
• Canonical SMILES: O=CN(c1nc(Cl)c2c(n1)n(COCCOC(=O)C)cn2)CN(c1nc(Cl)c2c(n1)n(COCCOC(=O)C)cn2)C=O
• InChI: InChI=1S/C23H24Cl2N10O8/c1-14(38)42-5-3-40-12-32-7-26-16-18(24)28-22(30-20(16)32)34(10-36)9-35(11-37)23-29-19(25)17-21(31-23)33(8-27-17)13-41-4-6-43-15(2)39/h7-8,10-11H,3-6,9,12-13H2,1-2H3
• InChIKey: YOEGVXSXQJJZMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(N-{[N-(9-{[2-(acetyloxy)ethoxy]methyl}-6-chloro-9H-purin-2-yl)formamido]methyl}formamido)-6-chloro-9H-purin-9-yl]methoxy}ethyl acetate
• IUPAC Traditional name: 2-{[2-(N-{[N-(9-{[2-(acetyloxy)ethoxy]methyl}-6-chloropurin-2-yl)formamido]methyl}formamido)-6-chloropurin-9-yl]methoxy}ethyl acetate
• Synonyms: Bis [Acetyl 2-[(2-Formamide-1,6-dihydro-6-chloro-9H-purin-9yl)methoxy]ethyl Ester]

Database IDs

• PubChem SID: 162256276
• PubChem CID: 71314020

CALCULATED PROPERTIES

• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 0.5333075
• LogD (pH = 7.4): 0.5333084
• Log P: 0.5333084
• Molar Refractivity: 146.9993 cm^3
• Polarizability: 57.327854 Å^3
• Polar Surface Area: 198.88 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Orange Semi-solid

DETAILS

Toronto Research Chemicals - B400165

Intermediate in the preparation of Valacyclovir (V085000) impurity.