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N-Methyl-anthraniloyl-CoA

CAT: 0013-GTR19268692-01Size: 50 mgDry Ice: NoHazardous: No
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Description
N-Methyl-anthraniloyl-CoA (N-Methyl anthraniloyl-coenzyme A) is a derivative of coenzyme A.
CAS Number
144253-03-2
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 (=O) C4=C (NC) C=CC=C4) =O) =O) O) (C) C) (=O) O) (=O) O) [C@H]1OP (=O) (O) O
Molecular Formula
C29H43N8O17P3S
Molecular Weight
900.68
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N-Methylanthraniloyl-CoA

N-methylanthraniloyl-CoA is an aroyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of N-methylanthranilic acid. It is functionally related to a coenzyme A and a N-methylanthranilic acid. It is a conjugate acid of a N-methylanthraniloyl-CoA(4-).

CAS Number144253-03-2
PubChem CID24883420
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] 2-(methylamino)benzenecarbothioate
Molecular FormulaC29H43N8O17P3S
Molecular Weight900.7
XLogP-3.4
Topological Polar Surface Area401
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count22
Heavy Atom Count58
Formal Charge0
Complexity1570
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)C4=CC=CC=C4NC)O
InChI
InChI=1S/C29H43N8O17P3S/c1-29(2,23(40)26(41)33-9-8-19(38)32-10-11-58-28(42)16-6-4-5-7-17(16)31-3)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)37-15-36-20-24(30)34-14-35-25(20)37/h4-7,14-15,18,21-23,27,31,39-40H,8-13H2,1-3H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,30,34,35)(H2,43,44,45)/t18-,21-,22-,23+,27-/m1/s1
InChIKey
DYCZFHXLKCLDQL-SXQYHYLKSA-N
Chemical Structure
2D Structure
2D structure of N-Methylanthraniloyl-CoA
CAS: 144253-03-2
CID: 24883420
Formula: C29H43N8O17P3S
MW: 900.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight900.7
XLogP3-3.4
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count22
Exact Mass900.16797410
Monoisotopic Mass900.16797410
Topological Polar Surface Area401 Ų
Heavy Atom Count58
Formal Charge0
Complexity1570
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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HY-CE01593N-Methyl-alpha-beta-dehydroalanine-CoA
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HY-CE01840S-Methyl-phosphocysteine-CoA
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