Acefurtiamin

Acefurtiamin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	10072-48-7^Y
ATC kod	None
PubChem	CID 3037171
ChemSpider	2300987^Y
UNII	6APJ3D1308^Y
Hemijski podaci
Formula	C₂₁H₂₄N₄O₇S
Molarna masa	476,503
SMILES CC(=O)OCC(=O)OCC\C(=C(\C)/N(CC1=CN=C(C)NC1=N)C=O)\SC(=O)c2occc2
InChI InChI=1S/C21H24N4O7S/c1-13(25(12-26)10-16-9-23-14(2)24-20(16)22)18(33-21(29)17-5-4-7-30-17)6-8-31-19(28)11-32-15(3)27/h4-5,7,9,12H,6,8,10-11H2,1-3H3,(H2,22,23,24)/b18-13+^Y Key:MYBUGVXNAHWTOL-QGOAFFKASA-N^Y

Acefurtiamin je organsko jedinjenje, koje sadrži 21 atom ugljenika i ima molekulsku masu od 476,503 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	9
Broj donora vodonika	2
Broj rotacionih veza	13
Particioni koeficijent^[1] (ALogP)	-0,3
Rastvorljivost^[2] (logS, log(mol/L))	-3,4
Polarna površina^[3] (PSA, Å²)	176,7

^ Ghose, A.K.; Viswanadhan V.N. & 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. PMID 11749573. doi:10.1021/ci000392t.
^ 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. PMID 11020286. doi:10.1021/jm000942e.

Hardman JG, Limbird LE, Gilman AG (2001). Goodman & Gilman's The Pharmacological Basis of Therapeutics (10. изд.). New York: McGraw-Hill. ISBN 0071354697. doi:10.1036/0071422803.
Thomas L. Lemke; David A. Williams, ур. (2007). Foye's Principles of Medicinal Chemistry (6. изд.). Baltimore: Lippincott Willams & Wilkins. ISBN 0781768799.