L-Isoleucine-CoA

CAT: 0013-GTR19269013-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19269013-01Size:50 mg

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Description

L-Isoleucine-CoA (L-Isoleucine-coenzyme A) is a derivative of coenzyme A.

CAS Number

206440-40-6

Field of Research

Pharmacology & Drug Discovery

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@H] ([C@H] (CC) C) N) =O) =O) =O) O) (C) C) (=O) O) (=O) O) [C@H]1OP (=O) (O) O

Molecular Formula

C27H47N8O17P3S

Molecular Weight

880.69

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] (2S,3S)-2-amino-3-methylpentanethioate

CAS Number	206440-40-6
PubChem CID	178203628
IUPAC Name	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] (2S,3S)-2-amino-3-methylpentanethioate
Molecular Formula	C27H47N8O17P3S
Molecular Weight	880.7
XLogP	-7.1
Topological Polar Surface Area	415
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	23
Rotatable Bond Count	23
Heavy Atom Count	56
Formal Charge	0
Complexity	1500

SMILES

CC[C@H](C)[C@@H](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O)N

InChI

InChI=1S/C27H47N8O17P3S/c1-5-14(2)17(28)26(40)56-9-8-30-16(36)6-7-31-24(39)21(38)27(3,4)11-49-55(46,47)52-54(44,45)48-10-15-20(51-53(41,42)43)19(37)25(50-15)35-13-34-18-22(29)32-12-33-23(18)35/h12-15,17,19-21,25,37-38H,5-11,28H2,1-4H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t14-,15+,17-,19+,20+,21-,25+/m0/s1

InChIKey

KYZLATUFVJKEPS-CLRJTVTJSA-N

Chemical Structure

2D Structure

CAS: 206440-40-6

CID: 178203628

Formula: C27H47N8O17P3S

MW: 880.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	880.7
XLogP3	-7.1
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	23
Rotatable Bond Count	23
Exact Mass	880.19927423
Monoisotopic Mass	880.19927423
Topological Polar Surface Area	415 Å²
Heavy Atom Count	56
Formal Charge	0
Complexity	1500
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Related Products

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GTR19176509-01	L-Isoleucine
GTR19213287	L-Isoleucine
GTR19158347-01	L-allo-Isoleucine
GTR19223463-01	Isoleucine orlistat, L-
GTR19253780-01	Glycyl-l-isoleucine
GTR19221436-01	(-) -Jasmonoyl-L-isoleucine
GTR19263840-01	(±) -Jasmonic-L-isoleucine
GTR19159029-01	(4S) -4-Hydroxy-L-isoleucine
GTR19269213-01	L-Methionine-CoA
GTR19268898-01	L-Lysine-CoA

Alternative Products

Catalog	Name
TYD-04236-01	L-Isoleucine-CoA
T0063-01	L-Isoleucine

L-Isoleucine-CoA

Chemical Information

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