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Oprea1_468591,ASN 03430744, N-(2-bromophenyl)-2-(1,3-dimethyl-2,,6-dio

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摘 要:Oprea1_468591,ASN 03430744, N-(2-bromophenyl)-2-(1,3-dimethyl-2,,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide,Canonical SMILES: CCCN1C2=C(N=C1SCC(=O)NC3=CC=CC=C3Br)N(C(=O)N(C2=O)C)C,InChI: InChI=1/C18H20BrN5O3S/c1-4-9-24-14-15(22(2)18(27)23(3)16(14)2
[Synonyms]
Oprea1_468591
ASN 03430744

[Structure]
Oprea1_468591,ASN 03430744, N-(2-bromophenyl)-2-(1,3-dimethyl-2,,6-dio

[ Properties Computed from Structure]
Molecular Weight466.3521 [g/mol]
Molecular FormulaC18H20BrN5O3S
XLogP2.3
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count6
Tautomer Count2
Exact Mass465.047023
MonoIsotopic Mass465.047023
Topological Polar Surface Area87.5
Heavy Atom Count28
Formal Charge0
Complexity624
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: N-(2-bromophenyl)-2-(1,3-dimethyl-2,
6-dioxo-7-propylpurin-8-yl)sulfanylacetamide
Canonical SMILES: CCCN1C2=C(N=C1SCC(=O)NC3=CC=CC=C3Br)N(C(=O)N(C2=O)C)C
InChI: InChI=1/C18H20BrN5O3S/c1-4-9-24-14-15(22(2)18(27)23(3)16(14)26)21-17(24)
28-10-13(25)20-12-8-6-5-7-11(12)19/h5-8H,4,9-10H2,1-3H3,(H,20,25)/f/h20H

 
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