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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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Adenosine
Adenosine synonyms
6-Amino-9beta-D-ribofuranosyl-9H-purine; beta-D-Ribofuranoside, adenine-9; 9H-Purin-6-amine, 9beta-D-ribofuranosyl-; beta-D-Ribofuranose, 1-(6-amino-9H-purin-9-yl)-1-deoxy-; ADENOSINE; Adenine riboside; Adenoscan; 9-beta-D-Ribofuranosyl-9H-purin-6-amine; Myocol; Adenosine; Adenine nucleoside
Molecular Formula: C10 H13 N5 O4
Natural Isotopic Abundance Mass: 267.2413200000
Mono-Isotopic Molecular Masses:
- C12N14: 267.096753932
- C13N14: 277.13030231
- C12N15: 272.081928398
- C13N15: 282.1154767757
InChI String: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
isomeric SMILES: C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
canonical SMILES: C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O
IUPAC: IUPAC systematic
(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
IUPAC traditional
(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-methylol-tetrahydrofuran-3,4-diol
IUPAC cas: IUPAC openeye
(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
PubChem Compound (CID): 60961
KEGG: Compound ID C00212
CAS Registry IDs: 46946-45-6 46969-16-8 58-61-7
PDB Chemical Component ADN
Miscellaneous Databases and IDs: CHEBI 16335 EINECS 200-389-9 CCRIS 2557 NSC 7652
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