What is the molecular formula of [[(3R)-4-carboxy-3-hydroxy-3-methyl-butoxy]-oxido-phosphoryl] phosphate?

[[(3R)-4-carboxy-3-hydroxy-3-methyl-butoxy]-oxido-phosphoryl] phosphate has a molecular formula of C6H11O10P2-3

[[(3R)-4-carboxy-3-hydroxy-3-methyl-butoxy]-oxido-phosphoryl] phosphate

Q: What is the InChI Key of [[(3R)-4-carboxy-3-hydroxy-3-methyl-butoxy]-oxido-phosphoryl] phosphate molecule?

The InChI Key of [[(3R)-4-carboxy-3-hydroxy-3-methyl-butoxy]-oxido-phosphoryl] phosphate is: SIGQQUBJQXSAMW-ZCFIWIBFSA-K.

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for [[(3R)-4-carboxy-3-hydroxy-3-methyl-butoxy]-oxido-phosphoryl] phosphate are summarized together with 3D and 2D structures and relevant physico-chemical properties.

Table of Contents

1. What is [[(3R)-4-carboxy-3-hydroxy-3-methyl-butoxy]-oxido-phosphoryl] phosphate?
2. 3D Structure
3. Cartesian coordinates
4. 2D Drawing
5. Molecule descriptors
6. Physico-Chemical properties

What is [[(3R)-4-carboxy-3-hydroxy-3-methyl-butoxy]-oxido-phosphoryl] phosphate?

The molecule [[(3R)-4-carboxy-3-hydroxy-3-methyl-butoxy]-oxido-phosphoryl] phosphate presents a molecular formula of C6H11O10P2-3 and its IUPAC name is [[(3R)-3-methyl-3,5-bis(oxidanyl)-5-oxidanylidene-pentoxy]-oxidanidyl-phosphoryl] phosphate.

3D structure

Cartesian coordinates

Geometry of [[(3R)-4-carboxy-3-hydroxy-3-methyl-butoxy]-oxido-phosphoryl] phosphate in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

[[(3R)-4-carboxy-3-hydroxy-3-methyl-butoxy]-oxido-phosphoryl] phosphate SIGQQUBJQXSAMW-ZCFIWIBFSA-K chemical compound 2D structure molecule svg — [[(3R)-4-carboxy-3-hydroxy-3-methyl-butoxy]-oxido-phosphoryl] phosphate

Molecule descriptors

IUPAC name	[[(3R)-4-carboxy-3-hydroxy-3-methyl-butoxy]-oxido-phosphoryl] phosphate
InChI code	InChI=1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/p-3/t6-/m1/s1
InChI Key	SIGQQUBJQXSAMW-ZCFIWIBFSA-K
SMILES	C[C@@](CCOP(=O)([O-])OP(=O)([O-])[O-])(CC(=O)O)O

Physico-Chemical properties

IUPAC name	[[(3R)-3-methyl-3,5-bis(oxidanyl)-5-oxidanylidene-pentoxy]-oxidanidyl-phosphoryl] phosphate
Molecular formula	C6H11O10P2-3
Molecular weight	305.09
Melting point (ºC)
Boiling point (ºC)
Density (g/cm³)
Molar refractivity
LogP	-3.5
Topological polar surface area	179

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (K_ow) data is applied in toxicology and drug research. K_ow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(K_ow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å² are required. Thus, molecules with a polar surface area greater than 140 Å² tend to be poorly permeable to cell membranes.