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640725-69-5 molecular structure
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(2R,3R,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4-(benzoyloxy)-2-[(benzoyloxy)methyl]-4-methyloxolan-3-yl benzoate

ChemBase ID: 174371
Molecular Formular: C31H27N3O8
Molecular Mass: 569.56138
Monoisotopic Mass: 569.17981484
SMILES and InChIs

SMILES:
[C@@H]1(C([C@@H](O[C@@H]1COC(=O)c1ccccc1)n1c(=O)nc(cc1)N)(C)OC(=O)c1ccccc1)OC(=O)c1ccccc1
Canonical SMILES:
Nc1ccn(c(=O)n1)[C@@H]1O[C@@H]([C@H](C1(C)OC(=O)c1ccccc1)OC(=O)c1ccccc1)COC(=O)c1ccccc1
InChI:
InChI=1S/C31H27N3O8/c1-31(42-28(37)22-15-9-4-10-16-22)25(41-27(36)21-13-7-3-8-14-21)23(19-39-26(35)20-11-5-2-6-12-20)40-29(31)34-18-17-24(32)33-30(34)38/h2-18,23,25,29H,19H2,1H3,(H2,32,33,38)/t23-,25-,29-,31-/m1/s1
InChIKey:
IRAMWHWZWCXMKB-RDWHIKKYSA-N

Cite this record

CBID:174371 http://www.chembase.cn/molecule-174371.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4-(benzoyloxy)-2-[(benzoyloxy)methyl]-4-methyloxolan-3-yl benzoate
IUPAC Traditional name
(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(benzoyloxy)-2-[(benzoyloxy)methyl]-4-methyloxolan-3-yl benzoate
Synonyms
2'-C-Methylcytidine 2',3',5'-Tribenzoate
2'-C-Methyl-2',3',5'-tri-O-benzoylcytidine
CAS Number
640725-69-5
PubChem SID
164230281
PubChem CID
46782319

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M330780 external link Add to cart
PubChem 46782319 external link
Data Source Data ID Price
TRC
M330780 external link Add to cart Please log in.
Data Source Data ID
PubChem 46782319 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.9689584  LogD (pH = 7.4) 4.968959 
Log P 4.968959  Molar Refractivity 148.649 cm3
Polarizability 57.793514 Å3 Polar Surface Area 146.82 Å2
Rotatable Bonds 11  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetonitrile expand Show data source
Chloroform expand Show data source
Methanol, expand Show data source
Apperance
Light Tan Crystalline Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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