Catalog Number:
AG00DAX7
Chemical Name:
Coenzyme a sodium salt hydrate
CAS Number:
55672-92-9
Molecular Formula:
C21H37N7NaO17P3S
Molecular Weight:
807.5312
MDL Number:
MFCD00079020
IUPAC Name:
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate;hydrate
InChI:
InChI=1S/C21H36N7O16P3S.Na.H2O/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);;1H2/q;+1;/p-1/t11-,14-,15-,16+,20-;;/m1../s1
InChI Key:
SYTRWOCXZXQBPW-CLVRNSBASA-M
SMILES:
SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)[O-])O)n1cnc2c1ncnc2N)O)O)(C)C)O.O.[Na+]
EC Number:
259-747-8
