Troxacitabine - ≥99% , CAS No.145918-75-8

CAS: 145918-75-8 Cat. No.: T1070109 Molecular Weight: 213.19 PubChem CID: 454194

GRADE & PURITY ≥99%

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Specifications & Purity

≥99%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

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

Purity

≥99%

Product Properties

• ALogP: -1.7

Names and Identifiers

• Canonical Smiles: C1C(OC(O1)CO)N2C=CC(=NC2=O)N
• IUPAC Name: 4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one
• InChIKey: RXRGZNYSEHTMHC-BQBZGAKWSA-N
• INCHI: 1S/C8H11N3O4/c9-5-1-2-11(8(13)10-5)6-4-14-7(3-12)15-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7-/m0/s1
• Isomeric SMILES: C1[C@H](O[C@H](O1)CO)N2C=CC(=NC2=O)N
• Alternate CAS: 145918-75-8
• PubChem CID: 454194
• MeSH Entry Terms: (2S-cis)-4-amino-1-(2-(hydroxymethyl)-1,3-dioxolan-4-yl)-2(1H)-pyrimidinone;1-(2-(hydroxymethyl)-1,3-dioxolan-4-yl)cytosine;2R(-)-cis-HMD-cytosine;2R(-)-trans-HMD-cytosine;2S(-)-cis-HMD-cytosine;BCH 4556;BCH-4556;beta-L-dioxolane-cytidine;HMD-cytosine;tro
• Molecular Weight: 213.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Nucleoside and nucleotide analogues

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Nucleoside and nucleotide analogues
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Nucleoside and nucleotide analogues
• Alternative Parents: Pyrimidones Aminopyrimidines and derivatives Imidolactams Hydropyrimidines Heteroaromatic compounds 1,3-dioxolanes Oxacyclic compounds Azacyclic compounds Acetals Primary amines Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyrimidine - Pyrimidone - Hydropyrimidine - Pyrimidine - Imidolactam - Meta-dioxolane - Heteroaromatic compound - Acetal - Oxacycle - Organoheterocyclic compound - Azacycle - Organic oxide - Primary amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Alcohol - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nucleoside and nucleotide analogues. These are analogues of nucleosides and nucleotides. These include phosphonated nucleosides, C-glycosylated nucleoside bases, analogues where the sugar unit is a pyranose, and carbocyclic nucleosides, among others.
• 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

Chemical and Physical Properties

• Molecular Weight: 213.190 g/mol
• XLogP3: -1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 213.075 Da
• Monoisotopic Mass: 213.075 Da
• Topological Polar Surface Area: 97.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 328.000
• 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