CAS 103404-51-9|DL-β-Hydroxybutyryl coenzyme A lithium salt|3-hydroxybutyryl-coenzyme A lithium|{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxybutanoyl)...

General Information

Structure

Molecular Formula

C₂₅H₄₂LiN₇O₁₈P₃S

Molecular Mass

860.564363

Exact Mass

860.16799298

Charge

InChI

InChI=1S/C25H42N7O18P3S.Li/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32;/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41);

InChIKey

HWNYNXALHOUFMU-UHFFFAOYSA-N

Canonic Smiles

CC(CC(=O)SCCNC(=O)CCNC(=O)C(C(COP(=O)(OP(=O)(OCC1OC(C(C1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O)O.[Li]

Isomeric Smiles

[Li].CC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n1cnc2c1ncnc2N)O)OP(=O)(O)O)O)O

Calculated Properties

JChem

Acid pKa

0.8207477

H Acceptors

H Donor

LogD (pH = 5.5)

-10.691039

LogD (pH = 7.4)

-12.307346

Log P

-6.0884047

Molar Refractivity

183.0284

Polarizability

73.04938

Polar Surface Area

383.86

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

DL-β-Hydroxybutyryl coenzyme A lithium saltDL-3- hydroxybutyryl Coenzyme A lithium salt

IUPAC name

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

IUPAC Traditional name

3-hydroxybutyryl-coenzyme A lithium

Names and Identifiers

Registration numbers

PubChem SID

MDL Number

CAS Number

PubChem CID