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.alpha.-[[1,6-Dihydro-6-oxopurin-8-yl]thio]-p-toluic acid 4-[(6-oxo-3,

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摘 要:.alpha.-[[1,6-Dihydro-6-oxopurin-8-yl]thio]-p-toluic acid 4-[(6-oxo-3,7-dihydropurin-8-yl)sulfanylmethyl]benzoic acid,Canonical SMILES: C1=CC(=CC=C1CSC2=NC3=C(N2)C(=O)N=CN3)C(=O)O,InChI: InChI=1/C13H10N4O3S/c18-11-9-10(14-6-15-11)17-13(16-9)21-5-7-1-
[Synonyms]
.alpha.-[[1,6-Dihydro-6-oxopurin-8-yl]thio]-p-toluic acid
[Structure]
.alpha.-[[1,6-Dihydro-6-oxopurin-8-yl]thio]-p-toluic acid 4-[(6-oxo-3,

[ Properties Computed from Structure]
Molecular Weight302.3085 [g/mol]
Molecular FormulaC13H10N4O3S
XLogP1.2
H-Bond Donor3
H-Bond Acceptor6
Rotatable Bond Count4
Tautomer Count8
Exact Mass302.047361
MonoIsotopic Mass302.047361
Topological Polar Surface Area107
Heavy Atom Count21
Formal Charge0
Complexity451
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: 4-[(6-oxo-3,7-dihydropurin-8-yl)sulfanylmethyl]benzoic acid
Canonical SMILES: C1=CC(=CC=C1CSC2=NC3=C(N2)C(=O)N=CN3)C(=O)O
InChI: InChI=1/C13H10N4O3S/c18-11-9-10(14-6-15-11)17-13(16-9)21-5-7-1-3-8(4-2-
7)12(19)20/h1-4,6H,5H2,(H,19,20)(H2,14,15,16,17,18)/f/h14,16,19H

 
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