5-Hydroxymethyldeoxycytidylic acid - ≥95% , CAS No.13009-95-5

CAS: 13009-95-5 Cat. No.: H1292123 Molecular Weight: 337.22

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: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)CO)COP(=O)(O)O)O
• IUPAC Name: [(2R,3S,5R)-5-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
• InChIKey: BTIWPBKNTZFNRI-XLPZGREQSA-N
• INCHI: 1S/C10H16N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2,6-8,14-15H,1,3-4H2,(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1
• Molecular Weight: 337.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Pyrimidine nucleotides
      • Subclass Pyrimidine deoxyribonucleotides
        • Level5 Pyrimidine deoxyribonucleoside monophosphates
          • Level6 Pyrimidine 2'-deoxyribonucleoside monophosphates

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Pyrimidine nucleotides
• Subclass: Pyrimidine deoxyribonucleotides
• Intermediate Tree Nodes: Pyrimidine deoxyribonucleoside monophosphates
• Direct Parent: Pyrimidine 2'-deoxyribonucleoside monophosphates
• Alternative Parents: Pyrimidones Aminopyrimidines and derivatives Monoalkyl phosphates Hydropyrimidines Imidolactams Tetrahydrofurans Heteroaromatic compounds Secondary alcohols Azacyclic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds Primary alcohols Aromatic alcohols Primary amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine 2'-deoxyribonucleoside monophosphate - Aminopyrimidine - Pyrimidone - Monoalkyl phosphate - Hydropyrimidine - Organic phosphoric acid derivative - Phosphoric acid ester - Pyrimidine - Imidolactam - Alkyl phosphate - Heteroaromatic compound - Tetrahydrofuran - Secondary alcohol - Oxacycle - Azacycle - Organoheterocyclic compound - Alcohol - Hydrocarbon derivative - Primary amine - Primary alcohol - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleoside monophosphates. These are pyrimidine nucleotides with a monophosphate group linked to the ribose moiety lacking a hydroxyl group at position 2.
• External Descriptors: 2'-deoxycytidine phosphate - pyrimidine 2'-deoxyribonucleoside 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: -3.600
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• 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: 558.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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