Pseudoisocytidine - ≥95% , CAS No.57100-18-2

CAS: 57100-18-2 Cat. No.: P695676 Molecular Weight: 243.22 PubChem CID: 124345

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C(=O)NC(=N1)N)C2C(C(C(O2)CO)O)O
• IUPAC Name: 2-amino-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-6-one
• InChIKey: MPDKOGQMQLSNOF-GBNDHIKLSA-N
• INCHI: 1S/C9H13N3O5/c10-9-11-1-3(8(16)12-9)7-6(15)5(14)4(2-13)17-7/h1,4-7,13-15H,2H2,(H3,10,11,12,16)/t4-,5-,6-,7+/m1/s1
• Isomeric SMILES: C1=C(C(=O)NC(=N1)N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
• PubChem CID: 124345
• Molecular Weight: 243.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Nucleoside and nucleotide analogues

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Nucleoside and nucleotide analogues
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Nucleoside and nucleotide analogues
• Alternative Parents: C-glycosyl compounds Pentoses Pyrimidones Aminopyrimidines and derivatives Hydropyrimidines Tetrahydrofurans Heteroaromatic compounds Secondary alcohols Lactams Azacyclic compounds Oxacyclic compounds Dialkyl ethers Hydrocarbon derivatives Organic oxides Organopnictogen compounds Primary alcohols Primary amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: C-glycosyl compound - Glycosyl compound - Pentose monosaccharide - Aminopyrimidine - Pyrimidone - Hydropyrimidine - Monosaccharide - Pyrimidine - Heteroaromatic compound - Tetrahydrofuran - Lactam - Secondary alcohol - Dialkyl ether - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Alcohol - Organooxygen compound - Primary alcohol - Primary amine - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nucleoside and nucleotide analogues. These are analogues of nucleosides and nucleotides. These include phosphonated nucleosides, C-glycosylated nucleoside bases, analogues where the sugar unit is a pyranose, and carbocyclic nucleosides, among others.
• 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: 243.220 g/mol
• XLogP3: -3.100
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 243.086 Da
• Monoisotopic Mass: 243.086 Da
• Topological Polar Surface Area: 137.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 394.000
• 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