Fenbufen-CoA

CAT: 0013-GTR19268799-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19268799-02Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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Description

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

CAS Number

661464-67-1

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 (CCC (=O) C4=CC=C (C=C4) C5=CC=CC=C5) =O) =O) =O) O) (C) C) (=O) O) (=O) O) [C@H]1OP (=O) (O) O

Molecular Formula

C37H48N7O18P3S

Molecular Weight

1003.80

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] 4-oxo-4-(4-phenylphenyl)butanethioate

CAS Number	661464-67-1
PubChem CID	178203696
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] 4-oxo-4-(4-phenylphenyl)butanethioate
Molecular Formula	C37H48N7O18P3S
Molecular Weight	1003.8
XLogP	-2.8
Topological Polar Surface Area	406
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	23
Rotatable Bond Count	25
Heavy Atom Count	66
Formal Charge	0
Complexity	1810

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)CCC(=O)C4=CC=C(C=C4)C5=CC=CC=C5)O

InChI

InChI=1S/C37H48N7O18P3S/c1-37(2,32(49)35(50)40-15-14-27(46)39-16-17-66-28(47)13-12-25(45)24-10-8-23(9-11-24)22-6-4-3-5-7-22)19-59-65(56,57)62-64(54,55)58-18-26-31(61-63(51,52)53)30(48)36(60-26)44-21-43-29-33(38)41-20-42-34(29)44/h3-11,20-21,26,30-32,36,48-49H,12-19H2,1-2H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t26-,30-,31-,32+,36-/m1/s1

InChIKey

FCZKXLONLLNYHU-BBECNAHFSA-N

Chemical Structure

2D Structure

CAS: 661464-67-1

CID: 178203696

Formula: C37H48N7O18P3S

MW: 1003.8

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1003.8
XLogP3	-2.8
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	23
Rotatable Bond Count	25
Exact Mass	1003.19893987
Monoisotopic Mass	1003.19893987
Topological Polar Surface Area	406 Å²
Heavy Atom Count	66
Formal Charge	0
Complexity	1810
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
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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Alternative Products

Catalog	Name
HY-CE01771	Fenbufen-CoA
328906	Fenbufen

Fenbufen-CoA

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