Nombre: CoA biotin
IUPAC: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate
SMILES:
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS.O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21Canonical SMILES:
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O.C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2Fórmula molecular: C31H52N9O19P3S2
Masa molecular: 1011.80
InChIKey: WRZZTWFYKWCQOQ-ZGTWAXRYSA-N
InChI:
PubChem CID: 86643216 →InChI=1S/C21H36N7O16P3S.C10H16N2O3S/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;13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/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);6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t11-,14-,15-,16+,20-;6-,7-,9-/m10/s1Sinónimos
CoA biotinCoA,biotinWRZZTWFYKWCQOQ-ZGTWAXRYSA-N
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