CAS 18439-24-2|trilithium(1+) ion dihydrate 3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propyl ({[5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2...

General Information

Structure

Molecular Formula

C₂₁H₃₇Li₃N₇O₁₈P₃S

Molecular Mass

821.363863

Exact Mass

821.16087692

Charge

InChI

InChI=1S/C21H36N7O16P3S.3Li.2H2O/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);;;;2*1H2/q;3*+1;;/p-3

InChIKey

VYMAJVUGLWJGOO-UHFFFAOYSA-K

Canonic Smiles

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

Isomeric Smiles

[Li+].[Li+].[Li+].O.O.CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1OC(C(O)C1OP(=O)(O)[O-])n1cnc2c1ncnc2N)C(O)C(=O)NCCC(=O)NCCS

Calculated Properties

JChem

Acid pKa

0.82524794

H Acceptors

H Donor

LogD (pH = 5.5)

-10.340141

LogD (pH = 7.4)

-11.985006

Log P

-6.8158183

Molar Refractivity

159.3751

Polarizability

64.550964

Polar Surface Area

355.05

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

trilithium(1+) ion dihydrate 3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propyl ({[5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate

IUPAC Traditional name

triLithoTab dihydrate 3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propyl {[5-(6-aminopurin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methyl phosphonato}oxyphosphonate

Synonyms

Ubidecarenone (coenzyme, q-10)COENZYME A TRILITHIUM SALT DIHYDRATE

Names and Identifiers

Registration numbers

EC Number

CAS Number

PubChem CID

PubChem SID