Citicoline sodium salt hydrate - ≥98% , CAS No.33818-15-4

CAS: 33818-15-4 Cat. No.: C133382 Molecular Weight: 510.31(anhydrous basis) Beilstein Registry Number: 4110040 EC Number: 251-689-1

GRADE & PURITY ≥98%

Synonyms

CDP-cholin | Choline hydroxide, 5'-ester with cytidine 5'-(sodium dihydrogen diphosphate), inner salt | Cytidine 5'-(trihydrogen diphosphate), mono(2-(trimethylammonio)ethyl) ester, hydroxide, inner salt, monosodium salt | CYTIDINE 5'-DIPHOSPHOCHOLINE SOD

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Cytidine 5′-diphosphate (CDP) is used as a substrate of CDP (nucleoside diphosphate) kinase (2.7.4.6) to produce CTP in support ofDNA and RNA biosynthesis and of ribonucleotide reductase to product dCMP.

Specifications

Synonyms

CDP-cholin | Choline hydroxide, 5'-ester with cytidine 5'-(sodium dihydrogen diphosphate), inner salt | Cytidine 5'-(trihydrogen diphosphate), mono(2-(trimethylammonio)ethyl) ester, hydroxide, inner salt, monosodium salt | CYTIDINE 5'-DIPHOSPHOCHOLINE SOD

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504753552
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753552
• Canonical Smiles: C[N+](C)(C)CCOP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O.[Na+]
• IUPAC Name: sodium;[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] 2-(trimethylazaniumyl)ethyl phosphate
• InChIKey: YWAFNFGRBBBSPD-OCMLZEEQSA-M
• INCHI: 1S/C14H26N4O11P2.Na/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);/q;+1/p-1/t9-,11-,12-,13-;/m1./s1
• Isomeric 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.[Na+]
• WGK Germany: 3
• Molecular Weight: 510.31(anhydrous basis)
• Beilstein: 4110040
• Reaxy-Rn: 51354787
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=51354787&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Pyrimidine nucleotides
      • Subclass Pyrimidine ribonucleotides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Pyrimidine nucleotides
• Subclass: Pyrimidine ribonucleotides
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidine ribonucleoside diphosphates
• Alternative Parents: Pentose phosphates Glycosylamines Phosphocholines Monosaccharide phosphates Organic pyrophosphates Pyrimidones Aminopyrimidines and derivatives Hydropyrimidines Alkyl phosphates Imidolactams Tetraalkylammonium salts Tetrahydrofurans Heteroaromatic compounds Secondary alcohols 1,2-diols Azacyclic compounds Oxacyclic compounds Organic sodium salts Hydrocarbon derivatives Organic zwitterions Organopnictogen compounds Organic oxides Primary amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine ribonucleoside diphosphate - Pentose phosphate - Pentose-5-phosphate - Glycosyl compound - N-glycosyl compound - Phosphocholine - Monosaccharide phosphate - Organic pyrophosphate - Pentose monosaccharide - Aminopyrimidine - Pyrimidone - Hydropyrimidine - Monosaccharide - Organic phosphoric acid derivative - Phosphoric acid ester - Pyrimidine - Alkyl phosphate - Imidolactam - Quaternary ammonium salt - Tetrahydrofuran - Tetraalkylammonium salt - Heteroaromatic compound - Secondary alcohol - 1,2-diol - Organoheterocyclic compound - Organic alkali metal salt - Azacycle - Oxacycle - Organooxygen compound - Organonitrogen compound - Primary amine - Amine - Alcohol - Organic oxide - Organopnictogen compound - Organic sodium salt - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Organic zwitterion - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidine ribonucleoside diphosphates. These are pyrimidine ribonucleotides with diphosphate group linked to the ribose moiety.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ERG Tbio Transcriptional regulator ERG (5589 Activities)

Discover Target: ERG

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Hygroscopic,Heat Sensitive
• Specific Rotation[α]: 12.5° (C=1.0,H2O)
• Melt Point(°C): 250°C(dec.)(lit.)
• Molecular Weight: 510.310 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 10
• Exact Mass: 510.089 Da
• Monoisotopic Mass: 510.089 Da
• Topological Polar Surface Area: 216.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 813.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

References

1. Lin Jingjing, Song Xingying, Yin Hang, Song Nijia, Wang Yanchao, Li Zhen, Luo Feng, Tan Hong, He Xueling, Li Jiehua.  (2022)  Citicoline–liposome/polyurethane composite scaffolds regulate the inflammatory response of microglia to promote nerve regeneration.  JOURNAL OF MATERIALS SCIENCE,  57  (3): (2073-2088).  [PMID:] [10.1007/s10853-021-06628-0]