CAS 85-61-0|coenzyme A|{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosp...

General Information

Structure

Molecular Formula

C₂₁H₃₆N₇O₁₆P₃S

Molecular Mass

767.534123

Exact Mass

767.115209

Charge

InChI

InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16?,20-/m1/s1

InChIKey

RGJOEKWQDUBAIZ-DRCCLKDXSA-N

Canonic Smiles

SCCNC(=O)CCNC(=O)C(C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O

Isomeric Smiles

O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(ncnc23)N)[C@H](O)[C@@H]1OP(=O)(O)O

Calculated Properties

JChem

Acid pKa

0.82524794

H Acceptors

H Donor

LogD (pH = 5.5)

-10.368015

LogD (pH = 7.4)

-11.985149

Log P

-5.767982

Molar Refractivity

162.7402

Polarizability

64.9052

Polar Surface Area

346.56

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

coenzyme A

IUPAC name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

Synonyms

Coenzyme A

Names and Identifiers

Registration numbers

CAS Number

CHEBI ID

CHEMBL

Chemspider ID