CDC

[2-CYTIDYLATE-O'-PHOSPHONYLOXYL]-ETHYL-TRIMETHYL-AMMONIUM

Created:	2001-09-25
Last modified:	2011-06-04

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	5
Bond Count	58
Aromatic Bond Count	0

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Chemical Component Summary
Name	[2-CYTIDYLATE-O'-PHOSPHONYLOXYL]-ETHYL-TRIMETHYL-AMMONIUM
Systematic Name (OpenEye OEToolkits)	[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] 2-trimethylazaniumylethyl phosphate
Formula	C₁₄ H₂₆ N₄ O₁₁ P₂
Molecular Weight	488.324
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-]P(=O)(OCC[N+](C)(C)C)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O
SMILES	CACTVS	3.341	C[N+](C)(C)CCO[P]([O-])(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)N
SMILES	OpenEye OEToolkits	1.5.0	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O
Canonical SMILES	CACTVS	3.341	C[N+](C)(C)CCO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[N+](C)(C)CCO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O
InChI	InChI	1.03	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	InChI	1.03	RZZPDXZPRHQOCG-OJAKKHQRSA-N

Drug Info: DrugBank

DrugBank ID	DB12153
Name	Citicoline
Groups	approved experimental
Description	Citicoline is a donor of choline in biosynthesis of choline-containing phosphoglycerides. It has been investigated for the treatment, supportive care, and diagnosis of Mania, Stroke, Hypomania, Cocaine Abuse, and Bipolar Disorder, among others.
Synonyms	Cytidine 5'-(cholinyl pyrophosphate) Cytidine 5'-diphosphocholine Citicoline sodium CDP-choline Cytidine 5'-(choline diphosphate) Citicoline Cytidine 5'-diphosphoric choline citicolina citidin difosfato de colina CDP-colina Cytidine-5'-diphosphocholine
Categories	Amines Central Nervous System Agents Cytidine Diphosphate Cytosine Nucleotides Nervous System Nootropic Agents Nucleic Acids, Nucleotides, and Nucleosides Nucleotides Onium Compounds Psychoanaleptics Psychostimulants, Agents Used for ADHD and Nootropics Pyrimidine Nucleotides Pyrimidines Quaternary Ammonium Compounds Ribonucleotides Trimethyl Ammonium Compounds
ATC-Code	N06BX06
CAS number	987-78-0

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
LicC protein	MKAIILAAGLGTRLRPMTENTPKALVQVNQKPLIEYQIEFLKEKGINDII...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682