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130860-12-7 molecular structure
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1-[(2R,3S,5S)-3-[(tert-butyldimethylsilyl)oxy]-5-[(triphenylmethoxy)methyl]oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 163337
Molecular Formular: C34H40N2O5Si
Molecular Mass: 584.7773
Monoisotopic Mass: 584.27064892
SMILES and InChIs

SMILES:
[C@@H]1(C[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COC(c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](C)(C(C)(C)C)C
Canonical SMILES:
O=c1ccn(c(=O)[nH]1)[C@@H]1O[C@@H](C[C@@H]1O[Si](C(C)(C)C)(C)C)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C34H40N2O5Si/c1-33(2,3)42(4,5)41-29-23-28(40-31(29)36-22-21-30(37)35-32(36)38)24-39-34(25-15-9-6-10-16-25,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h6-22,28-29,31H,23-24H2,1-5H3,(H,35,37,38)/t28-,29-,31+/m0/s1
InChIKey:
BEBBEBKQPQRPHS-GSBZAIBZSA-N

Cite this record

CBID:163337 http://www.chembase.cn/molecule-163337.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2R,3S,5S)-3-[(tert-butyldimethylsilyl)oxy]-5-[(triphenylmethoxy)methyl]oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
1-[(2R,3S,5S)-3-[(tert-butyldimethylsilyl)oxy]-5-[(triphenylmethoxy)methyl]oxolan-2-yl]-3H-pyrimidine-2,4-dione
Synonyms
3'-Deoxy-2'-O-[(1,1-dimethylethyl)dimethylsilyl]-5'-O-(triphenylmethyl)uridine
2'-O-(tert-Butyldimethylsilyl)-3'-deoxy-5'-O-trityluridine
CAS Number
130860-12-7
PubChem SID
162257472
PubChem CID
71314398

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B691250 external link Add to cart
PubChem 71314398 external link
Data Source Data ID Price
TRC
B691250 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314398 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.701565  H Acceptors
H Donor LogD (pH = 5.5) 7.111773 
LogD (pH = 7.4) 7.109652  Log P 7.1118 
Molar Refractivity 161.118 cm3 Polarizability 64.690735 Å3
Polar Surface Area 77.1 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Toluene expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B691250 external link
A protected potential anti-cancer and anti-viral agent.

REFERENCES

REFERENCES

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  • • Lin, T-S., et al.: J. Med. Chem., 34, 693 (1991)
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PATENTS

PATENTS

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INTERNET

INTERNET

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