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S-Propyl-CoA

CAT: 0013-GTR19268482-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19268482-01Size:50 mg
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Description
S-Propyl-CoA (S-Propyl-coenzyme A) is a derivative of coenzyme A.
CAS Number
70019-69-1
Smiles
O=C (NCCSCCC) CCNC (=O) C (O) C (C) (C) COP (=O) (O) OP (=O) (O) OCC1OC (N2C=NC=3C (=NC=NC32) N) C (O) C1OP (=O) (O) O
Molecular Formula
C24H42N7O16P3S
Molecular Weight
809.61
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Propyl coenzyme A
CAS Number70019-69-1
PubChem CID153239
IUPAC Name[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-propan-2-ylsulfanylethylamino)propyl]amino]butyl] hydrogen phosphate
Molecular FormulaC24H42N7O16P3S
Molecular Weight809.6
XLogP-4.6
Topological Polar Surface Area372
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count21
Rotatable Bond Count20
Heavy Atom Count51
Formal Charge0
Complexity1330
SMILES
CC(C)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
InChI
InChI=1S/C24H42N7O16P3S/c1-13(2)51-8-7-26-15(32)5-6-27-22(35)19(34)24(3,4)10-44-50(41,42)47-49(39,40)43-9-14-18(46-48(36,37)38)17(33)23(45-14)31-12-30-16-20(25)28-11-29-21(16)31/h11-14,17-19,23,33-34H,5-10H2,1-4H3,(H,26,32)(H,27,35)(H,39,40)(H,41,42)(H2,25,28,29)(H2,36,37,38)
InChIKey
QOSXFJDDUVQOJB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Propyl coenzyme A
CAS: 70019-69-1
CID: 153239
Formula: C24H42N7O16P3S
MW: 809.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight809.6
XLogP3-4.6
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count21
Rotatable Bond Count20
Exact Mass809.16216044
Monoisotopic Mass809.16216044
Topological Polar Surface Area372 Ų
Heavy Atom Count51
Formal Charge0
Complexity1330
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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