Acetyl coenzyme A sodium salt

C₂₃H₃₇N₇NaO₁₇P₃SCAS 102029-73-2831.55 g/mol

Open in Covalent MOL file

Alcohol Amide Ether Phosphate Primary amine Sulfide

Properties

Molecular formula: C₂₃H₃₇N₇NaO₁₇P₃S
Molar mass: 831.55 g/mol
Exact mass: 831.1077 Da
logP: -4.94Crippen estimate
Polar surface area: 366.5 Å²
H-bond donors / acceptors: 8 / 19
Rotatable bonds: 19

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

102029-73-2

SMILES

CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc23)C(O)C1OP(=O)(O)O.[Na+]

InChIKey

XGCDESRMLMCTPI-UHFFFAOYSA-N

InChI

InChI=1S/C23H38N7O17P3S.Na/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30;/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38);

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Work with Acetyl coenzyme A sodium salt

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Coenzyme A85-61-056 % similar 3′,5′-cAMP sodium salt37839-81-949 % similar Sodium adenosine 5′-diphosphate20398-34-948 % similar ATP disodium987-65-547 % similar Cyclic adenosine monophosphate60-92-447 % similar Adenosine diphosphate58-64-046 % similar Nicotinamide adenine dinucleotide phosphate53-59-846 % similar 5′-ATP56-65-545 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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