当前位置: 首页 » 资料 » 化学物质数据库 » ZINC00879765 N-[(1R)-2,2,2-trichloro-1-(6-morpholin-4-ylpurin-9-yl)eth

ZINC00879765 N-[(1R)-2,2,2-trichloro-1-(6-morpholin-4-ylpurin-9-yl)eth

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摘 要:ZINC00879765 N-[(1R)-2,2,2-trichloro-1-(6-morpholin-4-ylpurin-9-yl)ethyl]benzamide,Canonical SMILES: C1COCCN1C2=NC=NC3=C2N=CN3C(C(Cl)(Cl)Cl)NC(=O)C4=CC=CC=C4,Isomeric SMILES: C1COCCN1C2=NC=NC3=C2N=CN3[C@H](C(Cl)(Cl)Cl)NC(=O)C4=CC=CC=C4,InChI: InChI=1
[Synonyms]
ZINC00879765
[Structure]
ZINC00879765 N-[(1R)-2,2,2-trichloro-1-(6-morpholin-4-ylpurin-9-yl)eth

[ Properties Computed from Structure]
Molecular Weight455.72558 [g/mol]
Molecular FormulaC18H17Cl3N6O2
XLogP3.8
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count4
Tautomer Count2
Exact Mass454.047857
MonoIsotopic Mass454.047857
Topological Polar Surface Area85.2
Heavy Atom Count29
Formal Charge0
Complexity568
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-[(1R)-2,2,2-trichloro-1-(6-morpholin-4-ylpurin-9-yl)ethyl]benzamide
Canonical SMILES: C1COCCN1C2=NC=NC3=C2N=CN3C(C(Cl)(Cl)Cl)NC(=O)C4=CC=CC=C4
Isomeric SMILES: C1COCCN1C2=NC=NC3=C2N=CN3[C@H](C(Cl)(Cl)Cl)NC(=O)C4=CC=CC=C4
InChI: InChI=1/C18H17Cl3N6O2/c19-18(20,
21)17(25-16(28)12-4-2-1-3-5-12)27-11-24-13-14(22-10-23-15(13)27)26-6-8-
29-9-7-26/h1-5,10-11,17H,6-9H2,(H,25,28)/t17-/m1/s1/f/h25H

 
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