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439083-91-7 | 2-(3,4-diMethoxybenzyl)-7-((2S,3S)-2-hydroxy-6-phenylhexan-3-yl)-5-MethyliMidazo[1,5-f][1,2,4]triazin-4(3H)-one
CAS No: 439083-91-7 Catalog No: AG00DB37 MDL No:
Product Description
Catalog Number:
AG00DB37
Chemical Name:
2-(3,4-diMethoxybenzyl)-7-((2S,3S)-2-hydroxy-6-phenylhexan-3-yl)-5-MethyliMidazo[1,5-f][1,2,4]triazin-4(3H)-one
CAS Number:
439083-91-7
Molecular Formula:
C27H32N4O4
Molecular Weight:
476.5674
IUPAC Name:
2-[(3,4-dimethoxyphenyl)methyl]-7-[(2S,3S)-2-hydroxy-6-phenylhexan-3-yl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
InChI:
InChI=1S/C27H32N4O4/c1-17-25-27(33)29-24(16-20-13-14-22(34-3)23(15-20)35-4)30-31(25)26(28-17)21(18(2)32)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,18,21,32H,8,11-12,16H2,1-4H3,(H,29,30,33)/t18-,21+/m0/s1
InChI Key:
MYTWFJKBZGMYCS-GHTZIAJQSA-N
SMILES:
COc1cc(ccc1OC)Cc1nn2c(nc(c2c(=O)[nH]1)C)[C@@H]([C@@H](O)C)CCCc1ccccc1
Properties
Complexity:
728
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
476.242g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
476.577g/mol
Monoisotopic Mass:
476.242g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
98A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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