CAS 116371-67-6 | 5'-Cytidylic acid, 2'-deoxy-2',2'-difluoro- | CAS Number 116371-67-6

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116371-67-6 | 5'-Cytidylic acid, 2'-deoxy-2',2'-difluoro-

CAS No: 116371-67-6 Catalog No: AG000CBP MDL No:

Product Description

Catalog Number:

AG000CBP

Chemical Name:

5'-Cytidylic acid, 2'-deoxy-2',2'-difluoro-

CAS Number:

116371-67-6

Molecular Formula:

C9H12F2N3O7P

Molecular Weight:

343.1780

IUPAC Name:

[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

InChI:

InChI=1S/C9H12F2N3O7P/c10-9(11)6(15)4(3-20-22(17,18)19)21-7(9)14-2-1-5(12)13-8(14)16/h1-2,4,6-7,15H,3H2,(H2,12,13,16)(H2,17,18,19)/t4-,6-,7-/m1/s1

InChI Key:

KNTREFQOVSMROS-QPPQHZFASA-N

SMILES:

Nc1ccn(c(=O)n1)[C@@H]1O[C@@H]([C@H](C1(F)F)O)COP(=O)(O)O

Properties

Complexity:

578

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

343.038g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

343.18g/mol

Monoisotopic Mass:

343.038g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

155A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

-3

Literature

Title	Journal
Gemcitabine intercellular diffusion mediated by gap junctions: new implications for cancer therapy.	Molecular cancer 20100101
Assessment of the effect of phosphorylated metabolites of anti-human immunodeficiency virus and anti-hepatitis B virus pyrimidine analogs on the behavior of human deoxycytidylate deaminase.	Molecular pharmacology 20030101