3-(4-Sulfophenyl)butyrate-CoA

cas: 313250-63-4 — see every product listed under this CAS number, including other names

3-(4-Sulfophenyl)butyrate-CoA (CAS 313250-63-4) is a chemical reagent available from Chemat. Available pack sizes: Get quote. Offered by: MedChemExpress.

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cas313250-63-4
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Structural formula: {0} (CAS {1})

4-[4-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutan-2-yl]benzenesulfonic acid (CAS 313250-63-4) is a chemical compound with the molecular formula C31H46N7O20P3S2 and a molecular weight of 993.8 g/mol. IUPAC name: 4-[4-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutan-2-yl]benzenesulfonic acid. InChIKey: NKODEEZTZHXRHR-SOHGBHMBSA-N.

Identity
Molecular formulaC31H46N7O20P3S2
Molecular weight993.8 g/mol
IUPAC name4-[4-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutan-2-yl]benzenesulfonic acid
InChIKeyNKODEEZTZHXRHR-SOHGBHMBSA-N
SMILESCC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)C4=CC=C(C=C4)S(=O)(=O)O

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