CAS 921-62-0|6-PG-Ba|7,8,9,10-tetrahydroxy-2-({[(7,8,9,10-tetrahydroxy-2,6-dioxo-1,3,5-trioxa-2$l^{5}-phospha-4-baracycloundecan-2-yl)oxy]bario}oxy)-1,3,5-trioxa-2$l^{5}-phospha-4-baracycloundecane-...

General Information

Structure

Molecular Formula

C₁₂H₂₀Ba₃O₂₀P₂

Molecular Mass

958.203722

Exact Mass

959.7180573

Charge

InChI

InChI=1S/2C6H13O10P.3Ba/c2*7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12;;;/h2*2-5,7-10H,1H2,(H,11,12)(H2,13,14,15);;;/q;;3*+2/p-6

InChIKey

AEYFRSCJFDBPKT-UHFFFAOYSA-H

Canonic Smiles

OC1COP(=O)(O[Ba]OP2(=O)O[Ba]OC(=O)C(C(C(C(CO2)O)O)O)O)O[Ba]OC(=O)C(C(C1O)O)O

Isomeric Smiles

OC1COP(=O)(O[Ba]OC(=O)C(O)C(O)C1O)O[Ba]OP1(=O)OCC(O)C(O)C(O)C(O)C(=O)O[Ba]O1

Calculated Properties

JChem

Acid pKa

11.356443

H Acceptors

H Donor

LogD (pH = 5.5)

-4.9982004

LogD (pH = 7.4)

-4.998248

Log P

-4.9982

Molar Refractivity

91.575

Polarizability

57.575607

Polar Surface Area

303.96

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

6-PG-Ba6-PHOSPHOGLUCONIC ACID BARIUM SALTD-Gluconate 6-phosphate barium salt

IUPAC name

7,8,9,10-tetrahydroxy-2-({[(7,8,9,10-tetrahydroxy-2,6-dioxo-1,3,5-trioxa-2$l^{5}-phospha-4-baracycloundecan-2-yl)oxy]bario}oxy)-1,3,5-trioxa-2$l^{5}-phospha-4-baracycloundecane-2,6-dione

IUPAC Traditional name

7,8,9,10-tetrahydroxy-2-({[(7,8,9,10-tetrahydroxy-2,6-dioxo-1,3,5-trioxa-2$l^{5}-phospha-4-baracycloundecan-2-yl)oxy]bario}oxy)-1,3,5-trioxa-2$l^{5}-phospha-4-baracycloundecane-2,6-dione

Names and Identifiers

Registration numbers

CAS Number

EC Number

PubChem CID

PubChem SID

Registration numbers

Properties