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Citicoline

CAT: 0127-BUP16078-04Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP16078-04Size:500 mg
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CAS Number
987-78-0
Synonyms
CDP-Choline, Citicholine, cytidine 5'-diphosphocholine, cytidine diphosphate-choline
Purity
=98%
Smiles
C[N+](C)(C)CCOP([O-])(=O)OP(O)(=O)Oc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N

Chemical Information

Citicoline

CDP-choline is a member of the class of phosphocholines that is the choline ester of CDP. It is an intermediate obtained in the biosynthetic pathway of structural phospholipids in cell membranes. It has a role as a psychotropic drug, a neuroprotective agent, a mouse metabolite, a Saccharomyces cerevisiae metabolite and a human metabolite. It is a member of nucleotide-(amino alcohol)s and a member of phosphocholines. It is functionally related to a CDP. It is a conjugate base of a CDP-choline(1+).

CAS Number987-78-0
PubChem CID13804
IUPAC Name[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-(trimethylazaniumyl)ethyl phosphate
Molecular FormulaC14H26N4O11P2
Molecular Weight488.32
XLogP-4
Topological Polar Surface Area214
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Heavy Atom Count31
Formal Charge0
Complexity821
SMILES
C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O
InChI
InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1
InChIKey
RZZPDXZPRHQOCG-OJAKKHQRSA-N
Chemical Structure
2D Structure
2D structure of Citicoline
CAS: 987-78-0
CID: 13804
Formula: C14H26N4O11P2
MW: 488.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight488.32
XLogP3-4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Exact Mass488.10733165
Monoisotopic Mass488.10733165
Topological Polar Surface Area214 Ų
Heavy Atom Count31
Formal Charge0
Complexity821
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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