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ZINC00879763 2,2-dimethyl-N-[(1S)-2,2,,2-trichloro-1-(6-chloropurin-9-

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摘 要:ZINC00879763 2,2-dimethyl-N-[(1S)-2,2,,2-trichloro-1-(6-chloropurin-9-yl)ethyl]propanamide,Canonical SMILES: CC(C)(C)C(=O)NC(C(Cl)(Cl)Cl)N1C=NC2=C1N=CN=C2Cl,Isomeric SMILES: CC(C)(C)C(=O)N[C@H](C(Cl)(Cl)Cl)N1C=NC2=C1N=CN=C2Cl,InChI: InChI=1/C12H13Cl4
[Synonyms]
ZINC00879763
[Structure]
ZINC00879763 2,2-dimethyl-N-[(1S)-2,2,,2-trichloro-1-(6-chloropurin-9-

[ Properties Computed from Structure]
Molecular Weight385.07652 [g/mol]
Molecular FormulaC12H13Cl4N5O
XLogP3
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count3
Tautomer Count2
Exact Mass384.984471
MonoIsotopic Mass382.987421
Topological Polar Surface Area72.7
Heavy Atom Count22
Formal Charge0
Complexity425
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: 2,2-dimethyl-N-[(1S)-2,2,
2-trichloro-1-(6-chloropurin-9-yl)ethyl]propanamide
Canonical SMILES: CC(C)(C)C(=O)NC(C(Cl)(Cl)Cl)N1C=NC2=C1N=CN=C2Cl
Isomeric SMILES: CC(C)(C)C(=O)N[C@H](C(Cl)(Cl)Cl)N1C=NC2=C1N=CN=C2Cl
InChI: InChI=1/C12H13Cl4N5O/c1-11(2,3)10(22)20-9(12(14,
15)16)21-5-19-6-7(13)17-4-18-8(6)21/h4-5,9H,1-3H3,(H,20,
22)/t9-/m0/s1/f/h20H

 
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