Eicosanoyl coenzyme A|eicosanoyl-CoA hydrate|{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-[(2-{[2-(icosanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,...

General Information

Structure

Molecular Formula

C₄₁H₇₆N₇O₁₈P₃S

Molecular Mass

1080.064523

Exact Mass

1079.41803952

Charge

InChI

InChI=1S/C41H74N7O17P3S.H2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48;/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56);1H2/t30-,34-,35-,36+,40-;/m1./s1

InChIKey

PQQZSNYHTKAWAJ-XQPIKGRXSA-N

Canonic Smiles

CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](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.O

Isomeric Smiles

CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n1cnc2c1ncnc2N)O)OP(=O)(O)O)O.O

Calculated Properties

JChem

Acid pKa

0.8207477

H Acceptors

H Donor

LogD (pH = 5.5)

-2.269176

LogD (pH = 7.4)

-3.8854833

Log P

2.3334587

Molar Refractivity

255.0519

Polarizability

101.3458

Polar Surface Area

363.63

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Eicosanoyl coenzyme AArachidoyl Coenzyme A hydrate

IUPAC Traditional name

eicosanoyl-CoA hydrate

IUPAC name

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

Names and Identifiers

Registration numbers

MDL Number

MFCD00167229

PubChem SID

24890725162226120

PubChem CID

71308480

Registration numbers

Properties

Safety Information

Storage Temperature