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3- (Methylthio) propanoyl-CoA

CAT: 0013-GTR19253625-01Size: 50 mgDry Ice: NoHazardous: No
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Description
3- (Methylthio) propanoyl-CoA (3- (Methylthio) propanoyl-coenzyme A) is a type of acyl coenzyme A.
CAS Number
123052-13-1
Smiles
O[C@H]1[C@H] (N2C=3C (N=C2) =C (N) N=CN3) O[C@H] (COP (OP (OCC ([C@H] (C (NCCC (NCCSC (CCSC) =O) =O) =O) O) (C) C) (=O) O) (=O) O) [C@H]1OP (=O) (O) O
Molecular Formula
C25H42N7O17P3S2
Molecular Weight
869.69
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3-(methylthio)propanoyl-CoA

3-(methylthio)propanoyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-(methylthio)propionic acid. It is functionally related to a 3-(methylthio)propionic acid. It is a conjugate acid of a 3-(methylthio)propanoyl-CoA(4-).

CAS Number123052-13-1
PubChem CID54758648
IUPAC NameS-[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]ethyl] 3-methylsulfanylpropanethioate
Molecular FormulaC25H42N7O17P3S2
Molecular Weight869.7
XLogP-5
Topological Polar Surface Area414
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count23
Rotatable Bond Count23
Heavy Atom Count54
Formal Charge0
Complexity1440
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)CCSC)O
InChI
InChI=1S/C25H42N7O17P3S2/c1-25(2,20(36)23(37)28-6-4-15(33)27-7-9-54-16(34)5-8-53-3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1
InChIKey
SIEFLYWJLBNLAM-CITAKDKDSA-N
Chemical Structure
2D Structure
2D structure of 3-(methylthio)propanoyl-CoA
CAS: 123052-13-1
CID: 54758648
Formula: C25H42N7O17P3S2
MW: 869.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight869.7
XLogP3-5
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count23
Rotatable Bond Count23
Exact Mass869.12914624
Monoisotopic Mass869.12914624
Topological Polar Surface Area414 Ų
Heavy Atom Count54
Formal Charge0
Complexity1440
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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