CoA
CoA synonyms
Graphical representations:
View large 3D structure
Molecular Formula: C21H36N7O16P3S
Natural Isotopic Abundance Mass: 767.5341230000
Mono-Isotopic Molecular Masses:
- C12N14: 767.115208366
- C13N14: 788.185659959
- C12N15: 774.094452618
- C13N15: 795.1649042118
InChI string: InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16-,20-/m1/s1
IUPAC: [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-2,2-dimethyl-3-[2-(2-sulfanylethylcarbamoyl)ethylcarbamoyl]propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonic acid
PubChem Compound (CID): 6816KEGG Compound ID: C00010
ChemIDplus: 000085610
CAS Registry number: 4151-41-1 16541-21-2 85-61-0 153-46-8
EINECS: 201-619-0
PDB Compound ID: COA COZ
Reference data were obtained primarily from the PubChem database.
Three dimensional molecular rendering uses Jmol.
InChI string and atom numbering calculated using ALATIS (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)