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118362-03-1 molecular structure
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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

ChemBase ID: 288948
Molecular Formular: C45H61N4O9PSi
Molecular Mass: 861.046501
Monoisotopic Mass: 860.39454271
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

Cite this record

CBID:288948 http://www.chembase.cn/molecule-288948.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
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
Synonyms
rU Phosphoramidite
CAS Number
118362-03-1
PubChem SID
180674479
PubChem CID
10898199

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD215366 Please log in.
Data Source Data ID
PubChem 10898199 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.760026  H Acceptors 11 
H Donor LogD (pH = 5.5) 5.0183554 
LogD (pH = 7.4) 6.550271  Log P 7.706395 
Molar Refractivity 229.8015 cm3 Polarizability 91.80239 Å3
Polar Surface Area 141.05 Å2 Rotatable Bonds 20 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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