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137896-02-7 molecular structure
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[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(6-chloro-2-acetamido-9H-purin-9-yl)oxolan-2-yl]methyl acetate

ChemBase ID: 158869
Molecular Formular: C18H20ClN5O8
Molecular Mass: 469.8331
Monoisotopic Mass: 469.10004031
SMILES and InChIs

SMILES:
n1c(nc2c(c1Cl)ncn2[C@H]1[C@@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
Canonical SMILES:
CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H](O[C@H]1n1cnc2c1nc(NC(=O)C)nc2Cl)COC(=O)C
InChI:
InChI=1S/C18H20ClN5O8/c1-7(25)21-18-22-15(19)12-16(23-18)24(6-20-12)17-14(31-10(4)28)13(30-9(3)27)11(32-17)5-29-8(2)26/h6,11,13-14,17H,5H2,1-4H3,(H,21,22,23,25)/t11-,13-,14-,17-/m1/s1
InChIKey:
OVXYEIBYTBNNFE-LSCFUAHRSA-N

Cite this record

CBID:158869 http://www.chembase.cn/molecule-158869.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(6-chloro-2-acetamido-9H-purin-9-yl)oxolan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(6-chloro-2-acetamidopurin-9-yl)oxolan-2-yl]methyl acetate
Synonyms
N-[6-Chloro-9-(2’,3’,5’-tri-O-acetyl-β-D-ribofuranosyl)-9H-purin-2-yl]acetamide
2-Acetamido-6-chloro-9-(2',3',5'-tri-O-acetyl-β-D-ribofuranosyl)purine
CAS Number
137896-02-7
PubChem SID
162253004
PubChem CID
11476924

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A149500 external link Add to cart
PubChem 11476924 external link
Data Source Data ID Price
TRC
A149500 external link Add to cart Please log in.
Data Source Data ID
PubChem 11476924 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.008876  H Acceptors
H Donor LogD (pH = 5.5) 0.20759845 
LogD (pH = 7.4) 0.20758887  Log P 0.20759903 
Molar Refractivity 106.3113 cm3 Polarizability 41.9547 Å3
Polar Surface Area 160.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Light Orange Solid expand Show data source
Melting Point
71-73°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Matsuda, A., et al.: J. Med. Chem., 35, 241 (1992)
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PATENTS

PATENTS

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INTERNET

INTERNET

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