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XANTHOSINE DIHYDRATE structure
XANTHOSINE DIHYDRATE structure

XANTHOSINE DIHYDRATE

Iupac Name:9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione;dihydrate
CAS No.: 5968-90-1
Molecular Weight:320.258
Modify Date.: 2022-11-01 07:04
Introduction: The deamination product of Guanosine. Potential biomarker for detecting radiation exposure. Xanthosine Dihydrate can be used in the amplification of DNA isothermal strand displacement. View more+
1. Names and Identifiers
1.1 Name
XANTHOSINE DIHYDRATE
1.2 Synonyms

3,9-Dihydro-9-β-D-ribofuranosyl-1H-purine-2,6-dione Dihydrate 9-((2R,3R,4S,5R) -9H-purine-2,6-diol dihydrate 9-Β-D-Ribofuranosylxanthine 9-β-D-Ribofuranosylxanthine Dihydrate NSC 18930 Dihydrate Xanthine Riboside Dihydrate XANTHOSINE(P) XANTHOSINE(RG) Xr.2H2O

1.3 CAS No.
5968-90-1
1.4 CID
18530347
1.5 EINECS(EC#)
205-679-9
1.6 Molecular Formula
C10H16N4O8 (isomer)
1.7 Inchi
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
1.8 InChkey
ZCCPXSQIUORWCO-LGVAUZIVSA-N
1.9 Canonical Smiles
C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O.O.O
1.10 Isomers Smiles
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O.O.O
2. Properties
2.1 Density
2.25
2.1 Boiling point
828.2 °C at 760 mmHg
2.1 Refractive index
1.925 (Predicted)
2.1 Flash Point
454.7 °C
2.1 Precise Quality
320.09700
2.1 PSA
171.92000
2.1 logP
-3.10420
2.1 Chemical Properties
white crystalline powder
2.2 StorageTemp
Store at RT.
3. Use and Manufacturing
3.1 Purification Methods
It crystallises from EtOH (anhydrous) or water (as dihydrate). [Howard et al. J Chem Soc 232 1949, Beilstein 31 H 28, 26 III/IV 2428.] XANTHOSINE DIHYDRATESupplier
3.2 Usage
The deamination product of Guanosine. Potential biomarker for detecting radiation exposure. Xanthosine Dihydrate can be used in the amplification of DNA isothermal strand displacement.
4. Safety and Handling
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

7. Other Information
7.0 Chemical Properties
white crystalline powder
7.1 Uses
The deamination product of Guanosine. Potential biomarker for detecting radiation exposure. Xanthosine Dihydrate can be used in the amplification of DNA isothermal strand displacement.
7.2 Uses
The deamination product of Guanosine. Potential biomarker for detecting radiation exposure. Used in the amplification of DNA isothermal strand displacement.
7.3 Uses
Xanthosine dihydrate has been used as a test compound in one dimensional liquid chromatography analysis (1D-LC ).
8. Computational chemical data
  • Molecular Weight: 320.258g/mol
  • Molecular Formula: C10H16N4O8
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 320.09681348
  • Monoisotopic Mass: 320.09681348
  • Complexity: 434
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 7
  • Hydrogen Bond Acceptor Count: 9
  • Topological Polar Surface Area: 148
  • Heavy Atom Count: 22
  • Defined Atom Stereocenter Count: 4
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 3
  • CACTVS Substructure Key Fingerprint: AAADceBzvAAAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgBgAAAHgAQCAAACBzhlgYFsBfMFgCoAQdxdACAgC0XEKABUAGoVECDWApAyCAeQIgPBSLTAGDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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10. Realated Product Infomation