XANTHOSINE DIHYDRATE

Iupac Name：9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione;dihydrate

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+

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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

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6. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

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==