Nikotinska kiselina adenin dinukleotid fosfat

Nikotinska kiselina adenin dinukleotid fosfat
Identifikacija
CAS registarski broj 5502-96-5 DaY
PubChem[1][2] 123953
Jmol-3D slike Slika 1
SMILES

Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[n+]5cccc(c5)C(=O)O)[C@@H](O)[C@H]3OP(=O)(O)O

InChI

InChI=1S/C21H27N6O18P3/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(44-46(33,34)35)14(29)11(43-20)6-41-48(38,39)45-47(36,37)40-5-10-13(28)15(30)19(42-10)26-3-1-2-9(4-26)21(31)32/h1-4,7-8,10-11,13-16,19-20,28-30H,5-6H2,(H6-,22,23,24,31,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1 DaY
Kod: QOTXBMGJKFVZRD-HISDBWNOSA-O DaY

Svojstva
Molekulska formula C21H28N6O18P3
Molarna masa 745.4 g mol−1



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

Infobox references

Nikotinska kiselina adenin dinukleotid fosfat je organsko jedinjenje, koje sadrži 21 atom ugljenika i ima molekulsku masu od 745,398 Da.

Osobine

Osobina Vrednost
Broj akceptora vodonika 22
Broj donora vodonika 9
Broj rotacionih veza 13
Particioni koeficijent[3] (ALogP) -2,5
Rastvorljivost[4] (logS, log(mol/L)) 0,6
Polarna površina[5] (PSA, Å2) 388,4

Reference

  1. Li Q, Cheng T, Wang Y, Bryant SH (2010). „PubChem as a public resource for drug discovery.”. Drug Discov Today 15 (23-24): 1052-7. DOI:10.1016/j.drudis.2010.10.003. PMID 20970519.  edit
  2. Evan E. Bolton, Yanli Wang, Paul A. Thiessen, Stephen H. Bryant (2008). „Chapter 12 PubChem: Integrated Platform of Small Molecules and Biological Activities”. Annual Reports in Computational Chemistry 4: 217-241. DOI:10.1016/S1574-1400(08)00012-1. 
  3. 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. 
  4. 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. 
  5. 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. 

Literatura

  • 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. 

Spoljašnje veze

Portal Hemija
Nikotinska kiselina adenin dinukleotid fosfat na Wikimedijinoj ostavi
  • Nicotinic acid adenine dinucleotide phosphate