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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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Xanthosine
Xanthosine synonyms
9-beta-D-Ribofuranosylxanthine; Xanthine riboside; 1H-Purine-2,6-dione, 3,9-dihydro-9-beta-D-ribofuranosyl-; beta-D-Ribofuranoside, xanthine-9; Xanthosine
Molecular Formula: C10 H12 N4 O6
Natural Isotopic Abundance Mass: 284.2254800000
Mono-Isotopic Molecular Masses:
- C12N14: 284.075684139
- C13N14: 294.109232517
- C12N15: 288.063823711
- C13N15: 298.0973720894
InChI String: InChI=1S/C10H12N4O6/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)/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
canonical SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O
IUPAC: IUPAC systematic
9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione
IUPAC traditional
9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-3H-purine-2,6-quinone
IUPAC cas: IUPAC openeye
9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purine-2,6-dione
PubChem Compound (CID): 64959
KEGG: Compound ID C01762
CAS Registry IDs: 146-80-5
PDB Chemical Component n/a
Miscellaneous Databases and IDs: CHEBI 18107 EINECS 205-679-9 NSC 18930
Reference data were obtained primarily from the PubChem database.
Three dimensional molecular rendering uses Jmol.
Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773