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Oprea1_623095,ZINC00880872,ASN 03430738, N-cyclohexyl-2-(1,3-dimethyl-

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摘 要:Oprea1_623095,ZINC00880872,ASN 03430738, N-cyclohexyl-2-(1,3-dimethyl-2,,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide,Canonical SMILES: CCCN1C2=C(N=C1SCC(=O)NC3CCCCC3)N(C(=O)N(C2=O)C)C,InChI: InChI=1/C18H27N5O3S/c1-4-10-23-14-15(21(2)18(26)22(3)16(14
[Synonyms]
Oprea1_623095
ZINC00880872
ASN 03430738

[Structure]
Oprea1_623095,ZINC00880872,ASN 03430738, N-cyclohexyl-2-(1,3-dimethyl-

[ Properties Computed from Structure]
Molecular Weight393.50368 [g/mol]
Molecular FormulaC18H27N5O3S
XLogP1.8
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count6
Tautomer Count2
Exact Mass393.18346
MonoIsotopic Mass393.18346
Topological Polar Surface Area87.5
Heavy Atom Count27
Formal Charge0
Complexity583
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-cyclohexyl-2-(1,3-dimethyl-2,
6-dioxo-7-propylpurin-8-yl)sulfanylacetamide
Canonical SMILES: CCCN1C2=C(N=C1SCC(=O)NC3CCCCC3)N(C(=O)N(C2=O)C)C
InChI: InChI=1/C18H27N5O3S/c1-4-10-23-14-15(21(2)18(26)22(3)16(14)25)20-17(23)
27-11-13(24)19-12-8-6-5-7-9-12/h12H,4-11H2,1-3H3,(H,19,24)/f/h19H

 
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