Crotonyl coenzyme A, Li-salt

S-[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]ethyl] but-2-enethioate

CAS: 38795-21-0

Molecular Formula	`C25H40N7O17P3S`
Molecular Weight	835.6 g/mol
LogP	-4.8
Topological Polar Surface Area	389.0 A2
Hydrogen Bond Donors	9
Hydrogen Bond Acceptors	22
Rotatable Bonds	21
Exact Mass	835.1414
Heavy Atoms	53
Complexity	1460.0

Chemical Identifiers

CAS Number	38795-21-0
SMILES	`CC=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O`
InChIKey	`KFWWCMJSYSSPSK-UHFFFAOYSA-N`

📖 Product Overview

Crotonyl coenzyme A, Li-salt (CAS: 38795-21-0) is a chemical compound with molecular formula C25H40N7O17P3S and molecular weight 835.6 g/mol. Its IUPAC systematic name is S-[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]ethyl] but-2-enethioate. LogP -4.8 Topological Polar Surface Area 389.0 A2 Hydrogen Bond Donors 9 Hydrogen Bond Acceptors 22 Rotatable Bonds 21 Exact Mass 835.1414 Heavy Atoms 53 Complexity 1460.0 InChI Key: KFWWCMJSYSSPSK-UHFFFAOYSA-N. SMILES: CC=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O.

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