Cytidine 5'-Diphosphocholine - ≥98% , CAS No.987-78-0

CAS: 987-78-0 Cat. No.: C305059 Formula: C₁₄H₂₆N₄O₁₁P₂ Molecular Weight: 488.32 EC Number: 213-580-7

GRADE & PURITY ≥98%

Synonyms

{2-[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]ethyl}trimethylazanium | 5'-O-[(S)-hydroxy({[2-(trimethylammonio)ethoxy]phosphinato}oxy)phosphoryl]cytidine | CDP-colina

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

{2-[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]ethyl}trimethylazanium | 5'-O-[(S)-hydroxy({[2-(trimethylammonio)ethoxy]phosphinato}oxy)phosphoryl]cytidine | CDP-colina

Specifications & Purity

≥98%

Storage

Store at -20°C,Argon charged

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

504752491

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752491

Canonical Smiles

C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O

IUPAC Name

[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-(trimethylazaniumyl)ethyl phosphate

InChIKey

RZZPDXZPRHQOCG-OJAKKHQRSA-N

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

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

Molecular Weight

488.32

Reaxy-Rn

31124611

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31124611&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 Monoalkyl phosphates Hydropyrimidines Imidolactams Tetraalkylammonium salts Tetrahydrofurans Heteroaromatic compounds Secondary alcohols 1,2-diols Oxacyclic compounds Azacyclic compounds Organic salts Organic zwitterions Hydrocarbon derivatives 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 - Monoalkyl phosphate - Hydropyrimidine - Monosaccharide - Organic phosphoric acid derivative - Phosphoric acid ester - Pyrimidine - Imidolactam - Alkyl phosphate - Tetrahydrofuran - Quaternary ammonium salt - Tetraalkylammonium salt - Heteroaromatic compound - Secondary alcohol - 1,2-diol - Organoheterocyclic compound - Oxacycle - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organopnictogen compound - Amine - Alcohol - Organic oxide - Organooxygen compound - Organic oxygen compound - Organic salt - Hydrocarbon derivative - Organic zwitterion - Primary amine - 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: phosphocholines - nucleotide-(amino alcohol)s

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

Chemical and Physical Properties

• Solubility: Soluble in water; Very slightly soluble in Ethanol
• Sensitivity: Air Sensitive,Hygroscopic,Heat Sensitive
• x_boil_point_char: 851.4ºC at 760 mmHg
• x_melt_point_char: 211 °C
• Molecular Weight: 488.320 g/mol
• XLogP3: -4.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 10
• Exact Mass: 488.107 Da
• Monoisotopic Mass: 488.107 Da
• Topological Polar Surface Area: 214.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 821.000
• 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: 1