CAS-161599-46-8

1 2D Structure

2D Structure

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 Formula	C₁₃H₁₆FN₃O₆
Molecular Weight	329.28 g/mol
XLogP3	-0.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	329.10231340 g/mol
Monoisotopic Mass	329.10231340 g/mol
Topological Polar Surface Area	121 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	605
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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