Gs-461203 - ≥95% , CAS No.1015073-42-3

CAS: 1015073-42-3 Cat. No.: G1048978 PubChem CID: 23725128

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Tipo di azione

INHIBITOR

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: CC1(C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F
• IUPAC Name: [[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• InChIKey: IPHULAIUXUVCHH-VPCXQMTMSA-N
• INCHI: 1S/C10H16FN2O14P3/c1-10(11)7(15)5(25-8(10)13-3-2-6(14)12-9(13)16)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,5,7-8,15H,4H2,1H3,(H,20,21)(H,22,23)(H,12,14,16)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1
• Isomeri SMILES: C[C@]1([C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F
• CAS alternativo: 1015073-42-3
• PubChem CID: 23725128

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidones
• Alternative Parents: Monoalkyl phosphates Hydropyrimidines Vinylogous amides Oxolanes Heteroaromatic compounds Ureas Secondary alcohols Fluorohydrins Lactams Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidone - Monoalkyl phosphate - Hydropyrimidine - Organic phosphoric acid derivative - Phosphoric acid ester - Alkyl phosphate - Oxolane - Heteroaromatic compound - Vinylogous amide - Fluorohydrin - Halohydrin - Lactam - Secondary alcohol - Urea - Oxacycle - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organic oxygen compound - Organohalogen compound - Alkyl halide - Organic nitrogen compound - Alkyl fluoride - Hydrocarbon derivative - Alcohol - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 500.160 g/mol
• XLogP3: -4.900
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 8
• Exact Mass: 499.98 Da
• Monoisotopic Mass: 499.98 Da
• Topological Polar Surface Area: 239.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 891.000
• 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