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3-[({[(2R,3R,4R,5R)-2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-[(tert-butyldimethylsilyl)oxy]-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl]oxy}[bis(propan-2-yl)amino]phosphanyl)oxy]propanenitrile
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ChemBase ID:
288948
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Molecular Formular:
C45H61N4O9PSi
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Molecular Mass:
861.046501
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Monoisotopic Mass:
860.39454271
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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](n2c(=O)[nH]c(=O)cc2)[C@@H]1O[Si](C)(C(C)(C)C)C)OCCC#N)C
Canonical SMILES:
N#CCCOP(N(C(C)C)C(C)C)O[C@@H]1[C@@H](COC(c2ccc(cc2)OC)(c2ccc(cc2)OC)c2ccccc2)O[C@H]([C@@H]1O[Si](C(C)(C)C)(C)C)n1ccc(=O)[nH]c1=O
InChI:
InChI=1S/C45H61N4O9PSi/c1-31(2)49(32(3)4)59(55-29-15-27-46)57-40-38(56-42(48-28-26-39(50)47-43(48)51)41(40)58-60(10,11)44(5,6)7)30-54-45(33-16-13-12-14-17-33,34-18-22-36(52-8)23-19-34)35-20-24-37(53-9)25-21-35/h12-14,16-26,28,31-32,38,40-42H,15,29-30H2,1-11H3,(H,47,50,51)/t38-,40-,41-,42-,59?/m1/s1
InChIKey:
SKNLXHRBXYGJOC-ZMHKPELYSA-N
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Cite this record
CBID:288948 http://www.chembase.cn/molecule-288948.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-[({[(2R,3R,4R,5R)-2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-[(tert-butyldimethylsilyl)oxy]-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl]oxy}[bis(propan-2-yl)amino]phosphanyl)oxy]propanenitrile
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IUPAC Traditional name
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3-[({[(2R,3R,4R,5R)-2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-[(tert-butyldimethylsilyl)oxy]-5-(2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl]oxy}(diisopropylamino)phosphanyl)oxy]propanenitrile
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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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9.760026
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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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5.0183554
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LogD (pH = 7.4)
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6.550271
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Log P
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7.706395
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Molar Refractivity
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229.8015 cm3
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Polarizability
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91.80239 Å3
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Polar Surface Area
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141.05 Å2
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Rotatable Bonds
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20
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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