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thio-NADP+

MNXM169230 is deprecated and here replaced by MNXM1106942
!!! Alternative mappings exist !!!

Properties

Image

Occurences in reactions

MNX_ID

MNXM1106942

	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	0

formula

C₂₁H₂₉N₇O₁₆P₃S

charge

mass

760.05989

reference

sabiorkM:20882

InChIKey

OJNFDOAQUXJWED-NNYOXOHSSA-O

InChI

InChI=1S/C21H28N7O16P3S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(43-45(32,33)34)14(30)11(42-21)6-40-47(37,38)44-46(35,36)39-5-10-13(29)15(31)20(41-10)27-3-1-2-9(4-27)18(23)48/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,48)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

SMILES

N=C(S)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
sabiork.compound:20882 sabiorkM:20882	thio-NADP+ [[(2R,3R,4R,5R)-5-(6-Aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-carbamothioylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate