Ponso 6R

Identifikacija

ChEMBL^[1]

CHEMBL368082^Y

Jmol-3D slike

Slika 1

SMILES

[Na+].[Na+].[Na+].[Na+].Oc1cc(c2ccccc2c1N=Nc3c(O)c(cc4cc(cc(c34)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]

InChI
InChI=1S/C20H14N2O14S4.4Na/c23-13-8-14(38(28,29)30)11-3-1-2-4-12(11)18(13)21-22-19-17-9(6-16(20(19)24)40(34,35)36)5-10(37(25,26)27)7-15(17)39(31,32)33;;;;/h1-8,23-24H,(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36);;;;/q;4*+1/p-4^Y Kod: JHKAFWLXWFUMPM-UHFFFAOYSA-J^Y

Svojstva

Molekulska formula

C₂₀H₁₀N₂Na₄O₁₄S₄

Molarna masa

722.52 g mol⁻¹

Ukoliko nije drugačije napomenuto, podaci se odnose na standardno stanje (25 °C, 100 kPa) materijala

Infobox references

Ponso 6R je organsko jedinjenje, koje sadrži 20 atoma ugljenika i ima molekulsku masu od 722,517 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	16
Broj donora vodonika	2
Broj rotacionih veza	6
Particioni koeficijent^[2] (ALogP)	-6,1
Rastvorljivost^[3] (logS, log(mol/L))	-2,9
Polarna površina^[4] (PSA, Å²)	586,5

↑ Gaulton A, Bellis LJ, Bento AP, Chambers J, Davies M, Hersey A, Light Y, McGlinchey S, Michalovich D, Al-Lazikani B, Overington JP. (2012). „ChEMBL: a large-scale bioactivity database for drug discovery”. Nucleic Acids Res 40 (Database issue): D1100-7. DOI:10.1093/nar/gkr777. PMID 21948594. edit
↑ Ghose, A.K., Viswanadhan V.N., and Wendoloski, J.J. (1998). „Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragment Methods: An Analysis of AlogP and CLogP Methods”. J. Phys. Chem. A 102: 3762-3772. DOI:10.1021/jp980230o.
↑ Tetko IV, Tanchuk VY, Kasheva TN, Villa AE. (2001). „Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices”. Chem Inf. Comput. Sci. 41: 1488-1493. DOI:10.1021/ci000392t. PMID 11749573.
↑ Ertl P., Rohde B., Selzer P. (2000). „Fast calculation of molecular polar surface area as a sum of fragment based contributions and its application to the prediction of drug transport properties”. J. Med. Chem. 43: 3714-3717. DOI:10.1021/jm000942e. PMID 11020286.

Clayden Jonathan, Nick Greeves, Stuart Warren, Peter Wothers (2001). Organic chemistry. Oxford, Oxfordshire: Oxford University Press. ISBN 0-19-850346-6.
Smith, Michael B.; March, Jerry (2007). Advanced Organic Chemistry: Reactions, Mechanisms, and Structure (6th izd.). New York: Wiley-Interscience. ISBN 0-471-72091-7.
Katritzky A.R., Pozharskii A.F. (2000). Handbook of Heterocyclic Chemistry. Academic Press. ISBN 0080429882.