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AR-C124910XX - ≥97%, high purity , CAS No.220347-05-7
Basic Description
Specifications & Purity
≥97%
Storage Temp
Room temperature,Desiccated
Shipped In
Normal
Taxonomic Classification
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.
Names and Identifiers
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
INCHI
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
InChIKey
XYLIQTKEYHWYGG-XUNGLMTJSA-N
Smiles
CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)O)NC4CC4C5=CC(=C(C=C5)F)F
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
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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
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