CAS 103213-58-7|1,N6-Ethenocoenzyme A lithium salt|{4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy)phosphoryl]oxyphosphoryl}oxy)methy...

General Information

Structure

Molecular Formula

C₂₃H₃₆LiN₇O₁₆P₃S

Molecular Mass

798.496523

Exact Mass

798.13121355

Charge

InChI

InChI=1S/C23H36N7O16P3S.Li/c1-23(2,18(33)21(34)26-4-3-14(31)24-6-8-50)10-43-49(40,41)46-48(38,39)42-9-13-17(45-47(35,36)37)16(32)22(44-13)30-12-27-15-19-25-5-7-29(19)11-28-20(15)30;/h5,7,11-13,16-18,22,32-33,50H,3-4,6,8-10H2,1-2H3,(H,24,31)(H,26,34)(H,38,39)(H,40,41)(H2,35,36,37);

InChIKey

GLWPZGVZHGEHDT-UHFFFAOYSA-N

Canonic Smiles

SCCNC(=O)CCNC(=O)C(C(COP(=O)(OP(=O)(OCC1OC(C(C1OP(=O)(O)O)O)n1cnc2c1ncn1c2ncc1)O)O)(C)C)O.[Li]

Isomeric Smiles

[Li].CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n1cnc2c1ncn1c2ncc1)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O

Calculated Properties

JChem

Acid pKa

0.86350596

H Acceptors

H Donor

LogD (pH = 5.5)

-10.495599

LogD (pH = 7.4)

-12.237295

Log P

-5.141945

Molar Refractivity

169.1364

Polarizability

67.57802

Polar Surface Area

324.95

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

1,N6-Ethenocoenzyme A lithium salt

IUPAC Traditional name

{4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]-5-{imidazo[2,1-f]purin-3-yl}oxolan-3-yl}oxyphosphonic acid lithium

IUPAC name

{[4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)-5-{3H-imidazo[2,1-f]purin-3-yl}oxolan-3-yl]oxy}phosphonic acid lithium

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID

Registration numbers

Properties