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Bosentan ,Tracleer ,Bosentan hydrate,Bosentan [USAN:INN:BAN],C27H29N5O

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摘 要:Bosentan ,Tracleer ,Bosentan hydrate,Bosentan [USAN:INN:BAN],C27H29N5O6S,Ro 47-0203 ,Ro-47-0203 ,DB00559,LS-31532,Ro 47-0203/039, 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-,ylpyrimidin-4-yl]benzenesulfonamide,Canonical SM
[Synonyms]
Bosentan
Tracleer
Bosentan hydrate
Bosentan [USAN:INN:BAN]
C27H29N5O6S
Ro 47-0203
Ro-47-0203
DB00559
LS-31532
Ro 47-0203/039

[Structure]
Bosentan ,Tracleer ,Bosentan hydrate,Bosentan [USAN:INN:BAN],C27H29N5O

[ Properties Computed from Structure]
Molecular Weight551.61406 [g/mol]
Molecular FormulaC27H29N5O6S
XLogP3.7
H-Bond Donor2
H-Bond Acceptor11
Rotatable Bond Count11
Tautomer Count3
Exact Mass551.183854
MonoIsotopic Mass551.183854
Topological Polar Surface Area146
Heavy Atom Count39
Formal Charge0
Complexity839
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-
ylpyrimidin-4-yl]benzenesulfonamide
Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC=
CC=C4OC
InChI: InChI=1/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,
35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-
14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)/f/h32H

 
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