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16754-79-3 molecular structure
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[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-{4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}oxolan-2-yl]methyl acetate

ChemBase ID: 164171
Molecular Formular: C17H18ClN3O7
Molecular Mass: 411.79372
Monoisotopic Mass: 411.08332761
SMILES and InChIs

SMILES:
[C@H]1([C@@H]([C@H](O[C@H]1n1c2c(cc1)c(ncn2)Cl)COC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H](O[C@H]1n1ccc2c1ncnc2Cl)COC(=O)C
InChI:
InChI=1S/C17H18ClN3O7/c1-8(22)25-6-12-13(26-9(2)23)14(27-10(3)24)17(28-12)21-5-4-11-15(18)19-7-20-16(11)21/h4-5,7,12-14,17H,6H2,1-3H3/t12-,13-,14-,17-/m1/s1
InChIKey:
RSIFXHMDLADHFU-VMUDFCTBSA-N

Cite this record

CBID:164171 http://www.chembase.cn/molecule-164171.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-{4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}oxolan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-{4-chloropyrrolo[2,3-d]pyrimidin-7-yl}oxolan-2-yl]methyl acetate
Synonyms
4-Chloro-7-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine
4-Chloro-7-β-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidine 2',3',5'-Triacetate
6-Chloro-7-deaza-9-(2',3',5'-tri-O-acetyl-β-D-ribofuranoysyl)purine
CAS Number
16754-79-3
PubChem SID
162258306
PubChem CID
21818172

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC C365187 external link Add to cart
PubChem 21818172 external link
Data Source Data ID Price
TRC
C365187 external link Add to cart Please log in.
Data Source Data ID
PubChem 21818172 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0858786  LogD (pH = 7.4) 1.1033787 
Log P 1.1036065  Molar Refractivity 93.6783 cm3
Polarizability 37.79358 Å3 Polar Surface Area 118.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichlormethane expand Show data source
Apperance
Light Yellow Oil 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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PATENTS

PATENTS

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INTERNET

INTERNET

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