[(2R,4aS,5R,6S,7R,7aR)-2-acetamido-6-azaniumyl-2,6-dicarboxy-7-hydroxy-4a,5,7,7a-tetrahydro-3H-cyclopenta[b][1,4]oxathiin-5-yl] hydrogen phosphate

tagetitoxin · 4-(Acetyloxy)-5-amino-2,3,7-trihydroxy-6-(phosphonooxy)-2,7-thiocanedicarboxylic acid · 5H-Cyclopent[b]-1,4-oxathiin-2,6-dicarboxylic acid, 2-(acetylamino)-6-aminohexahydro-7-hydroxy-5-(phosphonooxy)-, (2R,4aS,5R,6S,7R,7aR)-(+)-

https://huagongshe.com/de/chemical/155934026

Molekülstruktur von [(2R,4aS,5R,6S,7R,7aR)-2-acetamido-6-azaniumyl-2,6-dicarboxy-7-hydroxy-4a,5,7,7a-tetrahydro-3H-cyclopenta[b][1,4]oxathiin-5-yl] hydrogen phosphate

Identifikatoren & physikalische Daten

CAS No.	87913-21-1
Summenformel	C11H17N2O11PS
Durchschnittliche Molmasse	416,3 g/mol
Monoisotopische Masse	416,02906753 g/mol
SMILES	CC(=O)N[C@@]1(C(=O)O)CS[C@H]2[C@H](O1)[C@H](O)[C@@]([NH3+])(C(=O)O)[C@H]2OP(=O)([O-])O
InChIKey	PUWHRRRUTHFINT-DPKHFTIHSA-N
PubChem CID	155934026

Chemische & physikalische Eigenschaften

XLogP	-6,4
Polarare Oberfläche (TPSA)	256
H-Brücken-Donoren	6
H-Brücken-Akzeptoren	12
Frei drehbare Bindungen	5
Schwere Atome	26
Formalladung	0
Komplexität	683
Dichte	1.91±0.1 g/cm3(Predicted)
pKa (Säurekonstante)	0.91±0.70(Predicted)