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CAS-161599-46-8 manufacturers and suppliers on PharmaCompass

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CAS-161599-46-8
Also known as: Schembl12029802, Akos025402061, Ac-4243, W-201467, 2 inverted exclamation mark ,3 inverted exclamation mark -di-o-acetyl-5 inverted exclamation mark -deoxy-5-fluorocytidine
Molecular Formula
C13H16FN3O6
Molecular Weight
329.28  g/mol
InChI Key
NWJBWNIUGNXJGO-QCPNUFEOSA-N

1 2D Structure

CAS-161599-46-8

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[(2R,3S,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate
2.1.2 InChI
InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9+,10?,12-/m1/s1
2.1.3 InChI Key
NWJBWNIUGNXJGO-QCPNUFEOSA-N
2.1.4 Canonical SMILES
CC1C(C(C(O1)N2C=C(C(=NC2=O)N)F)OC(=O)C)OC(=O)C
2.1.5 Isomeric SMILES
C[C@@H]1[C@@H](C([C@@H](O1)N2C=C(C(=NC2=O)N)F)OC(=O)C)OC(=O)C
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Schembl12029802

2. Akos025402061

3. Ac-4243

4. W-201467

5. 2 Inverted Exclamation Mark ,3 Inverted Exclamation Mark -di-o-acetyl-5 Inverted Exclamation Mark -deoxy-5-fluorocytidine

2.3 Create Date
2011-11-16
3 Chemical and Physical Properties
Molecular Weight 329.28 g/mol
Molecular Formula C13H16FN3O6
XLogP3-0.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass329.10231340 g/mol
Monoisotopic Mass329.10231340 g/mol
Topological Polar Surface Area121 Ų
Heavy Atom Count23
Formal Charge0
Complexity605
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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