Xanthosine Dihydrate - ≥95% , CAS No.5968-90-1

CAS: 5968-90-1 Cat. No.: X1523559 Molecular Weight: 320.26 EC Number: 205-679-9 PubChem CID: 18530347

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O.O.O
• IUPAC Name: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione;dihydrate
• InChIKey: ZCCPXSQIUORWCO-LGVAUZIVSA-N
• INCHI: 1S/C10H12N4O6.2H2O/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18;;/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19);2*1H2/t3-,5-,6-,9-;;/m1../s1
• Isomeric SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O.O.O
• PubChem CID: 18530347
• Molecular Weight: 320.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Purine nucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Purine nucleosides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Purine nucleosides
• Alternative Parents: Xanthines Glycosylamines 6-oxopurines Pentoses Alkaloids and derivatives Pyrimidones N-substituted imidazoles Vinylogous amides Oxolanes Heteroaromatic compounds Ureas Secondary alcohols Lactams Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine nucleoside - Glycosyl compound - N-glycosyl compound - Xanthine - 6-oxopurine - Pentose monosaccharide - Purinone - Purine - Imidazopyrimidine - Alkaloid or derivatives - Pyrimidone - Monosaccharide - N-substituted imidazole - Pyrimidine - Oxolane - Vinylogous amide - Imidazole - Heteroaromatic compound - Azole - Lactam - Urea - Secondary alcohol - Organoheterocyclic compound - Azacycle - Oxacycle - Organonitrogen compound - Alcohol - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Primary alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as purine nucleosides. These are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.
• 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: 320.260 g/mol
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 2
• Exact Mass: 320.097 Da
• Monoisotopic Mass: 320.097 Da
• Topological Polar Surface Area: 148.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 434.000
• 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: 3

XLogP3

References

1. Yun Chen, Hui Chen, Ganggang Shi, Min Yang, Fuchun Zheng, Zhijie Zheng, Shuyao Zhang, Shilong Zhong.  (2019)  Ultra-performance liquid chromatography-tandem mass spectrometry quantitative profiling of tryptophan metabolites in human plasma and its application to clinical study.  JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES,      [PMID:31586884] [10.1016/j.jchromb.2019.121745]

2. Yangping Wen, Juan Chang, Lanjiao Xu, Xiaoning Liao, Ling Bai, Yingdong Lan, Mingfang Li.  (2017)  Simultaneous analysis of uric acid, xanthine and hypoxanthine using voltammetric sensor based on nanocomposite of palygorskite and nitrogen doped graphene.  JOURNAL OF ELECTROANALYTICAL CHEMISTRY,      [PMID:] [10.1016/j.jelechem.2017.09.053]

3. Yong-Hao Ma, Jingjing Yang, Bolin Li, Yao-Wen Jiang, Xiaolin Lu, Zhan Chen.  (2016)  Biodegradable and injectable polymer–liposome hydrogel: a promising cell carrier.  Polymer Chemistry,  7  (11): (2037-2044).  [PMID:] [10.1039/C5PY01773D]