AR-C124910XX - ≥97% , CAS No.220347-05-7

CAS: 220347-05-7 Cat. No.: A770412 Molecular Weight: 478.52 PubChem CID: 49846084

GRADE & PURITY ≥97%

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)O)NC4CC4C5=CC(=C(C=C5)F)F
• IUPAC Name: (1S,2R,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol
• InChIKey: XYLIQTKEYHWYGG-XUNGLMTJSA-N
• INCHI: 1S/C21H24F2N6O3S/c1-2-5-33-21-25-19(24-13-7-10(13)9-3-4-11(22)12(23)6-9)16-20(26-21)29(28-27-16)14-8-15(30)18(32)17(14)31/h3-4,6,10,13-15,17-18,30-32H,2,5,7-8H2,1H3,(H,24,25,26)/t10-,13+,14+,15-,17-,18+/m0/s1
• Isomeric SMILES: CCCSC1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)O)N[C@@H]4C[C@H]4C5=CC(=C(C=C5)F)F
• PubChem CID: 49846084
• Molecular Weight: 478.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazolopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazolopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazolopyrimidines
• Alternative Parents: Alkylarylthioethers Secondary alkylarylamines Aminopyrimidines and derivatives Fluorobenzenes Aryl fluorides Cyclitols and derivatives Imidolactams Cyclopentanols Triazoles Heteroaromatic compounds Sulfenyl compounds Polyols Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triazolopyrimidine - Aryl thioether - Aminopyrimidine - Fluorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Alkylarylthioether - Cyclitol or derivatives - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Cyclopentanol - Pyrimidine - Benzenoid - Imidolactam - Azole - Heteroaromatic compound - 1,2,3-triazole - Triazole - Cyclic alcohol - Secondary alcohol - Secondary amine - Azacycle - Polyol - Sulfenyl compound - Thioether - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Alcohol - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. 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

Chemical and Physical Properties

• Molecular Weight: 478.500 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 7
• Exact Mass: 478.16 Da
• Monoisotopic Mass: 478.16 Da
• Topological Polar Surface Area: 155.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 688.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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