Coenzyme A, glutaconyl-

5-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-5-oxopent-3-enoic acid

CAS: 6712-05-6

Molecular Formula	`C26H40N7O19P3S`
Molecular Weight	879.6 g/mol
LogP	-5.7
Topological Polar Surface Area	426.0 A2
Hydrogen Bond Donors	10
Hydrogen Bond Acceptors	24
Rotatable Bonds	23
Exact Mass	879.1312
Heavy Atoms	56
Complexity	1570.0

Chemical Identifiers

CAS Number	6712-05-6
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)NCCSC(=O)C=CCC(=O)O)O`
InChIKey	`URTLOTISFJPPOU-UHFFFAOYSA-N`

📖 Product Overview

Coenzyme A, glutaconyl- (CAS: 6712-05-6) is a chemical compound with molecular formula C26H40N7O19P3S and molecular weight 879.6 g/mol. Its IUPAC systematic name is 5-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-5-oxopent-3-enoic acid. LogP -5.7 Topological Polar Surface Area 426.0 A2 Hydrogen Bond Donors 10 Hydrogen Bond Acceptors 24 Rotatable Bonds 23 Exact Mass 879.1312 Heavy Atoms 56 Complexity 1570.0 InChI Key: URTLOTISFJPPOU-UHFFFAOYSA-N. 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)NCCSC(=O)C=CCC(=O)O)O.

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