Galocitabine - ≥95% , CAS No.124012-42-6

CAS: 124012-42-6 Cat. No.: G1343462 PubChem CID: 65950

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥95%

Names and Identifiers

Canonical Smiles

CC1C(C(C(O1)N2C=C(C(=NC2=O)NC(=O)C3=CC(=C(C(=C3)OC)OC)OC)F)O)O

IUPAC Name

N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide

InChIKey

TVYPSLDUBVTDIS-FUOMVGGVSA-N

INCHI

1S/C19H22FN3O8/c1-8-13(24)14(25)18(31-8)23-7-10(20)16(22-19(23)27)21-17(26)9-5-11(28-2)15(30-4)12(6-9)29-3/h5-8,13-14,18,24-25H,1-4H3,(H,21,22,26,27)/t8-,13-,14-,18-/m1/s1

Isomeric SMILES

C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C(=NC2=O)NC(=O)C3=CC(=C(C(=C3)OC)OC)OC)F)O)O

Alternate CAS

124012-42-6

PubChem CID

65950

MeSH Entry Terms

galocitabine;N-(1-((2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl)-3,4,5-trimethoxybenzamide

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class 5'-deoxyribonucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: 5'-deoxyribonucleosides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: 5'-deoxyribonucleosides
• Alternative Parents: Glycosylamines Benzamides Anisoles Phenoxy compounds Benzoyl derivatives Methoxybenzenes Alkyl aryl ethers Pyrimidones Halopyrimidines Aryl fluorides Hydropyrimidines Imidolactams Tetrahydrofurans Heteroaromatic compounds Secondary alcohols 1,2-diols Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Organofluorides Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 5'-deoxyribonucleoside - Glycosyl compound - N-glycosyl compound - Benzamide - Benzoic acid or derivatives - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Halopyrimidine - Pyrimidone - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Hydropyrimidine - Imidolactam - Pyrimidine - Benzenoid - Heteroaromatic compound - Tetrahydrofuran - 1,2-diol - Secondary alcohol - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Carboxylic acid derivative - Oxacycle - Azacycle - Ether - Organooxygen compound - Organic oxide - Alcohol - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 5'-deoxyribonucleosides. These are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives.
• 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: 439.400 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 439.139 Da
• Monoisotopic Mass: 439.139 Da
• Topological Polar Surface Area: 139.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 748.000
• 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