Methylenecyclopropyl acetyl-coa

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Basic information

CAS: 56898-43-2
Standard SMILES: C=C1CC1CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
InChIKey: LRZLYYOBCYKACZ-YVOTYHKYSA-N
Molecular formula: C27H42N7O17P3S
Average molar mass: 861.6 g/mol
Monoisotopic mass: 861.15707506

Overview

metabolite of hypoglycin

Names & identifiers

Preferred name: Methylenecyclopropyl acetyl-coa
IUPAC: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R)-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-(2-methylidenecyclopropyl)ethanethioate
English name: methylenecyclopropyl acetyl-CoA
Molecular formula: C27H42N7O17P3S
Molecular weight: 861.65

Names & synonyms

Methylenecyclopropyl acetyl-coa56898-43-2Methylenecyclopropyl acetyl-coenzyme ACoenzyme A, S-(2-methylenecyclopropaneacetate)RefChem:158198Methylenecyclopropyl acetyl-CoA; (Acyl-CoA); [M+H]+;S-[2-[3-[[(2R)-4-[[[(2R,3S,4R)-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-(2-methylidenecyclopropyl)ethanethioateDTXSID609723359-{5-O-[({[(3R)-3,4-Dihydroxy-4-({3-hydroxy-3-[(2-{[(2-methylidenecyclopropyl)acetyl]sulfanyl}ethyl)imino]propyl}imino)-2,2-dimethylbutoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]-3-O-phosphono-D-ribofuranosyl}-9H-purin-6-amine9-{5-O-[({[3,4-Dihydroxy-4-({3-hydroxy-3-[(2-{[(2-methylidenecyclopropyl)acetyl]sulfanyl}ethyl)imino]propyl}imino)-2,2-dimethylbutoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amine

Database identifiers

CAS: 56898-43-2
PubChem CID: 162805
DTXSID: DTXSID60972335

Properties

Computed structural properties

XLogP: -5.2
Topological polar surface area: 389 Å²
Hydrogen bond donors: 9
Hydrogen bond acceptors: 22
Rotatable bonds: 22
Heavy atoms: 55
Formal charge: 0
Complexity: 1,560

Physicochemical properties

Density: 1.86 · 1.86±0.1 g/cm3(Predicted)
pka: 1.16 · 1.16±0.50(Predicted)

Related reactions

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Compound notes

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