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ZINC00880938 2-(1,3-dimethyl-2,,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-

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摘 要:ZINC00880938 2-(1,3-dimethyl-2,,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl],acetamide,Canonical SMILES: CCCN1C2=C(N=C1SCC(=O)NCC3CCCO3)N(C(=O)N(C2=O)C)C,Isomeric SMILES: CCCN1C2=C(N=C1SCC(=O)NC[C@H]3CCCO3)N(C(=O)N(C2=O)C)C,InChI:
[Synonyms]
ZINC00880938
[Structure]
ZINC00880938 2-(1,3-dimethyl-2,,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-

[ Properties Computed from Structure]
Molecular Weight395.4765 [g/mol]
Molecular FormulaC17H25N5O4S
XLogP0.3
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count7
Tautomer Count2
Exact Mass395.162725
MonoIsotopic Mass395.162725
Topological Polar Surface Area96.8
Heavy Atom Count27
Formal Charge0
Complexity592
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-(1,3-dimethyl-2,
6-dioxo-7-propylpurin-8-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]
acetamide
Canonical SMILES: CCCN1C2=C(N=C1SCC(=O)NCC3CCCO3)N(C(=O)N(C2=O)C)C
Isomeric SMILES: CCCN1C2=C(N=C1SCC(=O)NC[C@H]3CCCO3)N(C(=O)N(C2=O)C)C
InChI: InChI=1/C17H25N5O4S/c1-4-7-22-13-14(20(2)17(25)21(3)15(13)24)19-16(22)
27-10-12(23)18-9-11-6-5-8-26-11/h11H,4-10H2,1-3H3,(H,18,
23)/t11-/m1/s1/f/h18H

 
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