HIT ID: HIT212035344
Cas No: 872728-81-9
分子式: C35H45N7O8S
分子量: 723.85
常用名: Dabigatran Etexilate Mesylate
氢键受体数 (HBA): 7
氢键供体数 (HBD): 3
LogP: 4.9882693
IUPAC: ethyl 3-(1-{2-[({4-[(E)-amino({[(hexyloxy)carbonyl]imino})methyl]phenyl}amino)methyl]-1-methyl-1H-1,3-benzodiazol-5-yl}-N-(pyridin-2-yl)formamido)propanoate; methanesulfonic acid
IUPAC: ethyl 3-(1-{2-[({4-[(E)-amino({[(hexyloxy)carbonyl]imino})methyl]phenyl}amino)methyl]-1-methyl-1H-1,3-benzodiazol-5-yl}-N-(pyridin-2-yl)formamido)propanoate; methanesulfonic acid
SMILES: CS(O)(=O)=O.CCCCCCOC(=O)\N=C(\N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c2ccccn2)cc1
SMILES: CS(O)(=O)=O.CCCCCCOC(=O)\N=C(\N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c2ccccn2)cc1
InChI key: XETBXHPXHHOLOE-UHFFFAOYSA-N
