2',3'-Dideoxythymidine-5'-Monophosphate , CAS No.3715-64-8

CAS: 3715-64-8 Cat. No.: D1019283 Formule: C₁₀H₁₅N₂O₇P Poids moléculaire: 306.211 PubChem CID: 165151

Storage

Room temperature

Specifications

Conditions de stockage de stockage

Room temperature

Noms et identifiants

• Sourires canoniques: CC1=CN(C(=O)NC1=O)C2CCC(O2)COP(=O)(O)O
• IUPAC Name: [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
• InChIKey: WVNRRNJFRREKAR-JGVFFNPUSA-N
• INCHI: 1S/C10H15N2O7P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(19-8)5-18-20(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1
• Isomères SMILES: CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)COP(=O)(O)O
• PubChem CID: 165151
• Poids moléculaire: 306.211

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Classe Pyrimidine nucleotides
      • Subclass Pyrimidine deoxyribonucleotides
        • Level5 Pyrimidine deoxyribonucleoside monophosphates
          • Level6 Pyrimidine 2',3'-dideoxyribonucleoside monophosphates

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Classe: Pyrimidine nucleotides
• Subclass: Pyrimidine deoxyribonucleotides
• Intermediate Tree Nodes: Pyrimidine deoxyribonucleoside monophosphates
• Direct Parent: Pyrimidine 2',3'-dideoxyribonucleoside monophosphates
• Alternative Parents: Pyrimidones Monoalkyl phosphates Hydropyrimidines Vinylogous amides Tetrahydrofurans Heteroaromatic compounds Ureas Lactams Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine 2',3'-dideoxyribonucleoside monophosphate - Pyrimidone - Monoalkyl phosphate - Hydropyrimidine - Organic phosphoric acid derivative - Phosphoric acid ester - Pyrimidine - Alkyl phosphate - Vinylogous amide - Tetrahydrofuran - Heteroaromatic compound - Urea - Lactam - Organoheterocyclic compound - Azacycle - Oxacycle - Organopnictogen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidine 2',3'-dideoxyribonucleoside monophosphates. These are pyrimidine nucleotides with monophosphate group linked to the ribose moiety lacking a hydroxyl group at positions 2 and 3.
• External Descriptors: thymidine phosphate - pyrimidine 2',3'-dideoxyribonucleoside 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

Propriétés chimiques et physiques

• Poids moléculaire: 306.210 g/mol
• XLogP3: -2.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 306.062 Da
• Monoisotopic Mass: 306.062 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 500.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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