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Ortho-coumaroyl-CoA

CAT: 0013-GTR19268602-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19268602-01Size:50 mg
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Description
Ortho-coumaroyl-CoA (Ortho-coumaroyl-coenzyme A) is a derivative of coenzyme A.
CAS Number
54429-77-5
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 (C=CC4=C (O) C=CC=C4) =O) =O) =O) O) (C) C) (=O) O) (=O) O) [C@H]1OP (=O) (O) O
Molecular Formula
C30H42N7O18P3S
Molecular Weight
913.68
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

S-[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-(2-hydroxyphenyl)prop-2-enethioate
CAS Number54429-77-5
PubChem CID178203620
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-(2-hydroxyphenyl)prop-2-enethioate
Molecular FormulaC30H42N7O18P3S
Molecular Weight913.7
XLogP-3.9
Topological Polar Surface Area409
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count22
Heavy Atom Count59
Formal Charge0
Complexity1630
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)C=CC4=CC=CC=C4O)O
InChI
InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-7-17-5-3-4-6-18(17)38)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1
InChIKey
WWYQIMUAVVFPRT-FUEUKBNZSA-N
Chemical Structure
2D Structure
2D structure of S-[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-(2-hydroxyphenyl)prop-2-enethioate
CAS: 54429-77-5
CID: 178203620
Formula: C30H42N7O18P3S
MW: 913.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight913.7
XLogP3-3.9
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count22
Exact Mass913.15198968
Monoisotopic Mass913.15198968
Topological Polar Surface Area409 Ų
Heavy Atom Count59
Formal Charge0
Complexity1630
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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