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

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+/m0/s1

InChIKey

RGJOEKWQDUBAIZ-VPHNIEJBSA-N

Canonic Smiles

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

Isomeric Smiles

CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(=O)(O)O)n1cnc2c1ncnc2N)[C@@H](O)C(=O)NCCC(=O)NCCS

Calculated Properties

JChem

Acid pKa

0.8136794

H Acceptors

H Donor

LogD (pH = 5.5)

-10.340141

LogD (pH = 7.4)

-11.985006

Log P

-6.8158183

Molar Refractivity

162.7402

Polarizability

64.9052

Polar Surface Area

346.56

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-0.61

LOG S

-2.22

Solubility (Water)

4.64e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

Coenzyme A

IUPAC Traditional name

@coenzyme A

IUPAC name

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

Names and Identifiers

Registration numbers

PubChem CID

46936280

PubChem SID

16096521546507023

CAS Number

85-61-0

Registration numbers

Properties

No Data Available

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