What is the molecular formula of (2-methyl-4-phosphonooxy-1-naphthyl) dihydrogen phosphate?

(2-methyl-4-phosphonooxy-1-naphthyl) dihydrogen phosphate has a molecular formula of C11H12O8P2

(2-methyl-4-phosphonooxy-1-naphthyl) dihydrogen phosphate

Q: What is the InChI Key of (2-methyl-4-phosphonooxy-1-naphthyl) dihydrogen phosphate molecule?

The InChI Key of (2-methyl-4-phosphonooxy-1-naphthyl) dihydrogen phosphate is: JTNHOVZOOVVGHI-UHFFFAOYSA-N.

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for (2-methyl-4-phosphonooxy-1-naphthyl) dihydrogen phosphate are summarized together with 3D and 2D structures and relevant physico-chemical properties.

Table of Contents

1. What is (2-methyl-4-phosphonooxy-1-naphthyl) dihydrogen phosphate?
2. 3D Structure
3. Cartesian coordinates
4. 2D Drawing
5. Molecule descriptors
6. Physico-Chemical properties

What is (2-methyl-4-phosphonooxy-1-naphthyl) dihydrogen phosphate?

The molecule (2-methyl-4-phosphonooxy-1-naphthyl) dihydrogen phosphate presents a molecular formula of C11H12O8P2 and its IUPAC name is (2-methyl-4-phosphonooxy-naphthalen-1-yl) dihydrogen phosphate.

3D structure

Cartesian coordinates

Geometry of (2-methyl-4-phosphonooxy-1-naphthyl) dihydrogen phosphate in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

(2-methyl-4-phosphonooxy-1-naphthyl) dihydrogen phosphate JTNHOVZOOVVGHI-UHFFFAOYSA-N chemical compound 2D structure molecule svg — (2-methyl-4-phosphonooxy-1-naphthyl) dihydrogen phosphate

Molecule descriptors

IUPAC name	(2-methyl-4-phosphonooxy-1-naphthyl) dihydrogen phosphate
InChI code	InChI=1S/C11H12O8P2/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17/h2-6H,1H3,(H2,12,13,14)(H2,15,16,17)
InChI Key	JTNHOVZOOVVGHI-UHFFFAOYSA-N
SMILES	CC1=C(C2=CC=CC=C2C(=C1)OP(=O)(O)O)OP(=O)(O)O

Physico-Chemical properties

IUPAC name	(2-methyl-4-phosphonooxy-naphthalen-1-yl) dihydrogen phosphate
Molecular formula	C11H12O8P2
Molecular weight	334.16
Melting point (ºC)
Boiling point (ºC)
Density (g/cm³)
Molar refractivity
LogP	0.2
Topological polar surface area	134

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.