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ZINC00880929 1,,3-dimethyl-8-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoeth

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摘 要:ZINC00880929 1,,3-dimethyl-8-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-7-,propylpurine-2,6-dione,Canonical SMILES: CCCN1C2=C(N=C1SCC(=O)N3CCCCC3C)N(C(=O)N(C2=O)C)C,Isomeric SMILES: CCCN1C2=C(N=C1SCC(=O)N3CCCC[C@H]3C)N(C(=O)N(C2=O)C)C,InChI
[Synonyms]
ZINC00880929
[Structure]
ZINC00880929 1,,3-dimethyl-8-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoeth

[ Properties Computed from Structure]
Molecular Weight393.50368 [g/mol]
Molecular FormulaC18H27N5O3S
XLogP1.4
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count5
Exact Mass393.18346
MonoIsotopic Mass393.18346
Topological Polar Surface Area78.8
Heavy Atom Count27
Formal Charge0
Complexity604
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: 1,
3-dimethyl-8-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-7-
propylpurine-2,6-dione
Canonical SMILES: CCCN1C2=C(N=C1SCC(=O)N3CCCCC3C)N(C(=O)N(C2=O)C)C
Isomeric SMILES: CCCN1C2=C(N=C1SCC(=O)N3CCCC[C@H]3C)N(C(=O)N(C2=O)C)C
InChI: InChI=1/C18H27N5O3S/c1-5-9-23-14-15(20(3)18(26)21(4)16(14)25)19-17(23)
27-11-13(24)22-10-7-6-8-12(22)2/h12H,5-11H2,1-4H3/t12-/m1/s1

 
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