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BAY-60-7550

CAT: 0024-sc-396772ASize: 5 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-396772ASize:5 mg
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CAS Number
439083-90-6

Chemical Information

2-(3,4-dimethoxybenzyl)-7-((1R)-1-((1R)-1-hydroxyethyl)-4-phenylbutyl)-5-methyl imidazo(5,1-f)(1,2,4)triazin-4 (3H)-one
CAS Number439083-90-6
PubChem CID135564787
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
Molecular FormulaC27H32N4O4
Molecular Weight476.6
XLogP4.2
Topological Polar Surface Area98
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count35
Formal Charge0
Complexity728
SMILES
CC1=C2C(=O)NC(=NN2C(=N1)[C@@H](CCCC3=CC=CC=C3)[C@@H](C)O)CC4=CC(=C(C=C4)OC)OC
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+/m1/s1
InChIKey
MYTWFJKBZGMYCS-NQIIRXRSSA-N
Chemical Structure
2D Structure
2D structure of 2-(3,4-dimethoxybenzyl)-7-((1R)-1-((1R)-1-hydroxyethyl)-4-phenylbutyl)-5-methyl imidazo(5,1-f)(1,2,4)triazin-4 (3H)-one
CAS: 439083-90-6
CID: 135564787
Formula: C27H32N4O4
MW: 476.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight476.6
XLogP34.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass476.24235551
Monoisotopic Mass476.24235551
Topological Polar Surface Area98 Ų
Heavy Atom Count35
Formal Charge0
Complexity728
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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