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N-{1-[(2S,4R,5S)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-({[bis(propan-2-yl)amino](2-cyanoethoxy)phosphanyl}oxy)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}acetamide
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ChemBase ID:
288944
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Molecular Formular:
C41H50N5O8P
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Molecular Mass:
771.838161
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Monoisotopic Mass:
771.33970022
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SMILES and InChIs
SMILES:
CC(N(C(C)C)P(O[C@H]1[C@H](COC(c2ccc(OC)cc2)(c2ccc(OC)cc2)c2ccccc2)O[C@H](n2ccc(NC(=O)C)nc2=O)C1)OCCC#N)C
Canonical SMILES:
N#CCCOP(N(C(C)C)C(C)C)O[C@@H]1C[C@H](O[C@H]1COC(c1ccc(cc1)OC)(c1ccc(cc1)OC)c1ccccc1)n1ccc(nc1=O)NC(=O)C
InChI:
InChI=1S/C41H50N5O8P/c1-28(2)46(29(3)4)55(52-25-11-23-42)54-36-26-39(45-24-22-38(43-30(5)47)44-40(45)48)53-37(36)27-51-41(31-12-9-8-10-13-31,32-14-18-34(49-6)19-15-32)33-16-20-35(50-7)21-17-33/h8-10,12-22,24,28-29,36-37,39H,11,25-27H2,1-7H3,(H,43,44,47,48)/t36-,37+,39+,55?/m1/s1
InChIKey:
MECWEBCHRKVTNV-QQIWIMIASA-N
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Cite this record
CBID:288944 http://www.chembase.cn/molecule-288944.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{1-[(2S,4R,5S)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-({[bis(propan-2-yl)amino](2-cyanoethoxy)phosphanyl}oxy)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}acetamide
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IUPAC Traditional name
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N-{1-[(2S,4R,5S)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-{[(2-cyanoethoxy)(diisopropylamino)phosphanyl]oxy}oxolan-2-yl]-2-oxopyrimidin-4-yl}acetamide
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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13.205023
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H Acceptors
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11
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H Donor
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1
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LogD (pH = 5.5)
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3.0267396
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LogD (pH = 7.4)
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4.56777
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Log P
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6.0431
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Molar Refractivity
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209.8657 cm3
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Polarizability
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81.54022 Å3
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Polar Surface Area
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144.18 Å2
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Rotatable Bonds
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18
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Purity
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95+%
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent