Isatoribine , CAS No.198832-38-1

CAS: 198832-38-1 Cat. No.: I1300440 PubChem CID: 135484549

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Action Type

AGONIST

Names and Identifiers

• Canonical Smiles: C(C1C(C(C(O1)N2C3=C(C(=O)NC(=N3)N)SC2=O)O)O)O.O
• IUPAC Name: 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;hydrate
• InChIKey: BZWQQOVSUSJJJO-QAGDRQIHSA-N
• INCHI: 1S/C10H12N4O6S.H2O/c11-9-12-6-5(7(18)13-9)21-10(19)14(6)8-4(17)3(16)2(1-15)20-8;/h2-4,8,15-17H,1H2,(H3,11,12,13,18);1H2/t2-,3-,4-,8-;/m1./s1
• Isomeric SMILES: C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=O)NC(=N3)N)SC2=O)O)O)O.O
• Alternate CAS: 1108170-71-3,198832-38-1
• PubChem CID: 135484549
• MeSH Entry Terms: 5-amino-3-beta-D-ribofuranosylthiazolo(4,5-d)pyrimidine- 2,7(3H,6H)-dione monohydrate;5-amino-3-ribofuranosylthiazolo(4,5-d)pyrimidine-2,7(3H,6H)-dione;7-deaza-7-thia-8-oxoguanosine;7-thia-8-oxoguanosine;ICN-10146;Immusine;isatoribine;isatoribine anhydrou

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 Glycosylamines

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Glycosylamines
• Alternative Parents: Pentoses Pyrimidones Aminopyrimidines and derivatives Vinylogous amides Thiazoles Tetrahydrofurans Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Azacyclic compounds Primary amines Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-glycosyl compound - Pentose monosaccharide - Aminopyrimidine - Pyrimidone - Monosaccharide - Pyrimidine - Heteroaromatic compound - Azole - Vinylogous amide - Thiazole - Tetrahydrofuran - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Azacycle - Hydrocarbon derivative - Amine - Primary amine - Primary alcohol - Organic oxide - Organonitrogen compound - Alcohol - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as glycosylamines. These are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).
• 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: 334.310 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 2
• Exact Mass: 334.058 Da
• Monoisotopic Mass: 334.058 Da
• Topological Polar Surface Area: 184.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 578.000
• 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: 2

XLogP3