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Dabigatran Acyl-β-D-Glucuronide

CAS No.:
1015167-40-4
Catalog Number:
AG008X42
Molecular Formula:
Molecular Weight:
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Product Description
Catalog Number:
AG008X42
Chemical Name:
Dabigatran Acyl-β-D-Glucuronide
CAS Number:
1015167-40-4
MDL Number:
MFCD21363575
IUPAC Name:
(2S,3S,4S,5R,6S)-6-[3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI:
InChI=1S/C31H33N7O9/c1-37-20-10-7-17(14-19(20)36-22(37)15-35-18-8-5-16(6-9-18)28(32)33)29(43)38(21-4-2-3-12-34-21)13-11-23(39)46-31-26(42)24(40)25(41)27(47-31)30(44)45/h2-10,12,14,24-27,31,35,40-42H,11,13,15H2,1H3,(H3,32,33)(H,44,45)/t24-,25-,26+,27-,31+/m0/s1
InChI Key:
CSZFDMHIDSUHPI-KWONYSJQSA-N
UNII:
U53A719N8O
Properties
Complexity:
1120  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
5  
Defined Bond Stereocenter Count:
0
Exact Mass:
647.234g/mol
Formal Charge:
0
Heavy Atom Count:
47  
Hydrogen Bond Acceptor Count:
13  
Hydrogen Bond Donor Count:
7  
Isotope Atom Count:
0
Molecular Weight:
647.645g/mol
Monoisotopic Mass:
647.234g/mol
Rotatable Bond Count:
12  
Topological Polar Surface Area:
246A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.1  
Properties