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81265-93-2 molecular structure
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N-{9-[(2R,3R,4R,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-3-[(tert-butyldimethylsilyl)oxy]-4-hydroxyoxolan-2-yl]-9H-purin-6-yl}benzamide

ChemBase ID: 288949
Molecular Formular: C44H49N5O7Si
Molecular Mass: 787.97466
Monoisotopic Mass: 787.34012547
SMILES and InChIs

SMILES:
O=C(Nc1c2ncn([C@@H]3O[C@H](COC(c4ccc(OC)cc4)(c4ccc(OC)cc4)c4ccccc4)[C@@H](O)[C@H]3O[Si](C)(C(C)(C)C)C)c2ncn1)c1ccccc1
Canonical SMILES:
COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O[Si](C(C)(C)C)(C)C)n1cnc2c1ncnc2NC(=O)c1ccccc1
InChI:
InChI=1S/C44H49N5O7Si/c1-43(2,3)57(6,7)56-38-37(50)35(55-42(38)49-28-47-36-39(45-27-46-40(36)49)48-41(51)29-14-10-8-11-15-29)26-54-44(30-16-12-9-13-17-30,31-18-22-33(52-4)23-19-31)32-20-24-34(53-5)25-21-32/h8-25,27-28,35,37-38,42,50H,26H2,1-7H3,(H,45,46,48,51)/t35-,37-,38-,42-/m1/s1
InChIKey:
DAZIGOPASNJPCJ-GNECSJIWSA-N

Cite this record

CBID:288949 http://www.chembase.cn/molecule-288949.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{9-[(2R,3R,4R,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-3-[(tert-butyldimethylsilyl)oxy]-4-hydroxyoxolan-2-yl]-9H-purin-6-yl}benzamide
IUPAC Traditional name
N-{9-[(2R,3R,4R,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-3-[(tert-butyldimethylsilyl)oxy]-4-hydroxyoxolan-2-yl]purin-6-yl}benzamide
Synonyms
5'-O-DMT-2'-O-TBDMS-N-Bz-Adenosine
CAS Number
81265-93-2
PubChem SID
180674480
PubChem CID
13871229

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD215385 Please log in.
Data Source Data ID
PubChem 13871229 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.553234  H Acceptors 10 
H Donor LogD (pH = 5.5) 7.5931025 
LogD (pH = 7.4) 7.565086  Log P 7.5939 
Molar Refractivity 216.6046 cm3 Polarizability 85.61877 Å3
Polar Surface Area 139.08 Å2 Rotatable Bonds 14 
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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