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2- (2-Naphthylmethyl) succinyl-CoA

CAT: 0013-GTR19253698-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19253698-01Size:10 mg
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Description
2- (2-Naphthylmethyl) succinyl-CoA (Naphthyl-2-methyl-succinyl-CoA) is a derivative of coenzyme A.
CAS Number
830357-87-4
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 (CC4=CC5=C (C=C4) C=CC=C5) CC (O) =O) =O) =O) =O) O) (C) C) (=O) O) (=O) O) [C@H]1OP (=O) (O) O
Molecular Formula
C36H48N7O19P3S
Molecular Weight
1007.79
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-3-(2-naphthylmethyl)-4-oxo-butanoic acid

Naphthyl-2-methyl-succinyl-CoA is an acyl-CoA thioester that results from the formal condensation of the thiol group of coenzyme A with the 2-carboxy group of naphthyl-2-methyl-succinic acid. It is an acyl-CoA, a monocarboxylic acid and a member of naphthalenes. It is functionally related to a Naphthyl-2-methyl-succinic acid.

CAS Number830357-87-4
PubChem CID11963956
IUPAC Name4-[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]ethylsulfanyl]-3-(naphthalen-2-ylmethyl)-4-oxobutanoic acid
Molecular FormulaC36H48N7O19P3S
Molecular Weight1007.8
XLogP-3
Topological Polar Surface Area426
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count24
Rotatable Bond Count25
Heavy Atom Count66
Formal Charge0
Complexity1840
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)C(CC4=CC5=CC=CC=C5C=C4)CC(=O)O)O
InChI
InChI=1S/C36H48N7O19P3S/c1-36(2,30(48)33(49)39-10-9-25(44)38-11-12-66-35(50)23(15-26(45)46)14-20-7-8-21-5-3-4-6-22(21)13-20)17-59-65(56,57)62-64(54,55)58-16-24-29(61-63(51,52)53)28(47)34(60-24)43-19-42-27-31(37)40-18-41-32(27)43/h3-8,13,18-19,23-24,28-30,34,47-48H,9-12,14-17H2,1-2H3,(H,38,44)(H,39,49)(H,45,46)(H,54,55)(H,56,57)(H2,37,40,41)(H2,51,52,53)/t23?,24-,28-,29-,30+,34-/m1/s1
InChIKey
BLFNYMNSRZKVBB-JIFARLPCSA-N
Chemical Structure
2D Structure
2D structure of 4-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-3-(2-naphthylmethyl)-4-oxo-butanoic acid
CAS: 830357-87-4
CID: 11963956
Formula: C36H48N7O19P3S
MW: 1007.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1007.8
XLogP3-3
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count24
Rotatable Bond Count25
Exact Mass1007.19385449
Monoisotopic Mass1007.19385449
Topological Polar Surface Area426 Ų
Heavy Atom Count66
Formal Charge0
Complexity1840
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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TXB-00688-012- (2-Naphthylmethyl) succinyl-CoA
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