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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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5'-INOSINIC ACID; Inosine monophosphate; IMP; Inosine 5'-monophosphate; Inosinic acid; 5'-Inosinate; 5'-Inosine monophosphate; 5'-IMP; Inosine-5'-monophosphoric acid; Inosine 5'-phosphate; 5'-Inosinic acid
Molecular Formula: C10 H13 N4 O8 P
Natural Isotopic Abundance Mass: 348.2059810000
Mono-Isotopic Molecular Masses:
InChI String: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
isomeric SMILES: C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
canonical SMILES: C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O
IUPAC: IUPAC systematic
[(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methoxyphosphonic acid
IUPAC traditional: IUPAC cas: IUPAC openeye
[(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methoxyphosphonic acid
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