CoA

• CoA
• bmse000271 - data
• bmst000222 - theory

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

canonical SMILES:
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O


IUPAC: IUPAC systematic
[(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

IUPAC traditional
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-3-[2-(2-mercaptoethylcarbamoyl)ethylcarbamoyl]-2,2-dimethyl-propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxyphosphonic acid

IUPAC openeye
[(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]tetrahydrofuran-3-yl]oxyphosphonic acid

IUPAC cas
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-3-[[2-[(2-mercaptoethylamino)-oxo-methyl]ethylamino]-oxo-methyl]-2,2-dimethyl-propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxyphosphonic acid



PubChem Substance (SID):   85165076   149812   3312
PubChem Compound (CID):   6816
KEGG: Compound ID   C00010
CAS Registry IDs:   4151-41-1   16541-21-2   85-61-0   153-46-8
PDB Chemical Component   COA   COZ
Miscellaneous Databases and IDs:   ChemIDplus 000085610   EINECS 201-619-0