5-Methylcytidine 5'-monophosphate - ≥95% , CAS No.3590-36-1

CAS: 3590-36-1 Cat. No.: M1328471 PubChem CID: 192785

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O
• IUPAC Name: [(2R,3S,4R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• InChIKey: NJQONZSFUKNYOY-JXOAFFINSA-N
• INCHI: 1S/C10H16N3O8P/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H2,11,12,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1
• Isomeric SMILES: CC1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
• Alternate CAS: 117309-80-5,3590-36-1
• PubChem CID: 192785
• MeSH Entry Terms: 5-methylcytidylic acid

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 monophosphates
• Alternative Parents: Pentose phosphates Glycosylamines Monosaccharide phosphates Monoalkyl phosphates Aminopyrimidines and derivatives Pyrimidones Imidolactams Hydropyrimidines Heteroaromatic compounds Tetrahydrofurans Secondary alcohols 1,2-diols Oxacyclic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine ribonucleoside monophosphate - Pentose phosphate - Pentose-5-phosphate - Glycosyl compound - N-glycosyl compound - Monosaccharide phosphate - Pentose monosaccharide - Aminopyrimidine - Pyrimidone - Monoalkyl phosphate - Hydropyrimidine - Monosaccharide - Organic phosphoric acid derivative - Phosphoric acid ester - Pyrimidine - Alkyl phosphate - Imidolactam - Tetrahydrofuran - Heteroaromatic compound - Secondary alcohol - 1,2-diol - Oxacycle - Organoheterocyclic compound - Azacycle - Organopnictogen compound - Amine - Alcohol - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Primary amine - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidine ribonucleoside monophosphates. These are pyrimidine ribobucleotides with monophosphate group linked to the ribose moiety.
• External Descriptors: pyrimidine ribonucleoside 5'-monophosphate

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

• Molecular Weight: 337.220 g/mol
• XLogP3: -3.700
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 337.068 Da
• Monoisotopic Mass: 337.068 Da
• Topological Polar Surface Area: 175.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 573.000
• 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