3-Thiaglutaryl-Coa
2-[2-[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]-2-oxoethyl]sulfanylacetic acid
Molecular Identity
3-Thiaglutaryl-Coa
2-[2-[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]-2-oxoethyl]sulfanylacetic acid
PubChem CID: 24768536
2D Structure
Properties
C25H40N7O19P3S2
Molecular Formula
899.70
Molecular Weight
g/mol
899.1033
Exact Mass
Da
-5.4
XLogP
Drug-like (Lipinski: < 5)
452
TPSA
May have limited oral absorption
10
H-Bond Donors
25
H-Bond Acceptors
1530
Complexity
SMILES
Canonical SMILES
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)CSCC(=O)O)OIsomeric SMILES
SMILES: CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CSCC(=O)O)OSynonyms(6)
3-Thiaglutaryl-CoaTG-CSCHEMBL29366032TGC; (Acyl-CoA); [M+H]+;Q27466251(3R,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18,21-dithia-11,15-diaza-3,5-diphosphatricosan-23-oic acid 3,5-dioxide (non-preferred name)
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to 3-Thiaglutaryl-Coa
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