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Biotinyl-CoA

CAT: 0013-GTR19267517-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19267517-02Size:10 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 Number2799-51-1
PubChem CID71448890
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] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanethioate
Molecular FormulaC31H50N9O18P3S2
Molecular Weight993.8
XLogP-5.1
Topological Polar Surface Area455
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count24
Rotatable Bond Count25
Heavy Atom Count63
Formal Charge0
Complexity1780
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
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] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanethioate
CAS: 2799-51-1
CID: 71448890
Formula: C31H50N9O18P3S2
MW: 993.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight993.8
XLogP3-5.1
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count24
Rotatable Bond Count25
Exact Mass993.19280912
Monoisotopic Mass993.19280912
Topological Polar Surface Area455 Ų
Heavy Atom Count63
Formal Charge0
Complexity1780
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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266772-01(+) -Biotinyl hexylamine
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