Biotinyl-CoA

CAT: 0013-GTR19267517-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19267517-01Size:50 mg

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Description

Biotinyl-CoA (Biotinyl-coenzyme A) is a derivative of coenzyme A.

CAS Number

2799-51-1

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 (CCCC[C@H]4[C@@]5 ([C@] (CS4) (NC (=O) N5) [H]) [H]) =O) =O) =O) O) (C) C) (=O) O) (=O) O) [C@H]1OP (=O) (O) O

Molecular Formula

C31H50N9O18P3S2

Molecular Weight

993.83

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] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanethioate

CAS Number	2799-51-1
PubChem CID	71448890
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] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanethioate
Molecular Formula	C31H50N9O18P3S2
Molecular Weight	993.8
XLogP	-5.1
Topological Polar Surface Area	455
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	24
Rotatable Bond Count	25
Heavy Atom Count	63
Formal Charge	0
Complexity	1780

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)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)O

InChI

InChI=1S/C31H50N9O18P3S2/c1-31(2,25(44)28(45)34-8-7-19(41)33-9-10-62-20(42)6-4-3-5-18-21-16(12-63-18)38-30(46)39-21)13-55-61(52,53)58-60(50,51)54-11-17-24(57-59(47,48)49)23(43)29(56-17)40-15-37-22-26(32)35-14-36-27(22)40/h14-18,21,23-25,29,43-44H,3-13H2,1-2H3,(H,33,41)(H,34,45)(H,50,51)(H,52,53)(H2,32,35,36)(H2,38,39,46)(H2,47,48,49)/t16-,17+,18-,21-,23+,24+,25-,29+/m0/s1

InChIKey

WNMONPKUDXWVKE-AJQVAGRLSA-N

Chemical Structure

2D Structure

CAS: 2799-51-1

CID: 71448890

Formula: C31H50N9O18P3S2

MW: 993.8

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	993.8
XLogP3	-5.1
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	24
Rotatable Bond Count	25
Exact Mass	993.19280912
Monoisotopic Mass	993.19280912
Topological Polar Surface Area	455 Å²
Heavy Atom Count	63
Formal Charge	0
Complexity	1780
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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HY-CE01232	Biotinyl-CoA
H-5672.0500	Biotinyl-a-MSH
266772-01	(+) -Biotinyl hexylamine
162849	Biotinyl Tyramide
442726-01	Biotinyl Cystamine
bs-83358C-01	Biotinyl-Tyramide
FB109585	Biotinyl-pT

Biotinyl-CoA

Chemical Information

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