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Oprea1_823039,ASN 03430795, methyl,3-[[2-(1,3-dimethyl-2,,6-dioxo-7-pr

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摘 要:Oprea1_823039,ASN 03430795, methyl,3-[[2-(1,3-dimethyl-2,,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate,Canonical SMILES: CCCN1C2=C(N=C1SCC(=O)NC3=CC=CC(=C3)C(=O)OC)N(C(=O)N(C2=O)C)C,InChI: InChI=1/C20H23N5O5S/c1-5-9-25-15-16(23(2)20(29)24
[Synonyms]
Oprea1_823039
ASN 03430795

[Structure]
Oprea1_823039,ASN 03430795, methyl,3-[[2-(1,3-dimethyl-2,,6-dioxo-7-pr

[ Properties Computed from Structure]
Molecular Weight445.49212 [g/mol]
Molecular FormulaC20H23N5O5S
XLogP1.4
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count8
Tautomer Count2
Exact Mass445.14199
MonoIsotopic Mass445.14199
Topological Polar Surface Area114
Heavy Atom Count31
Formal Charge0
Complexity722
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: methyl
3-[[2-(1,3-dimethyl-2,
6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate
Canonical SMILES: CCCN1C2=C(N=C1SCC(=O)NC3=CC=CC(=C3)C(=O)OC)N(C(=O)N(C2=O)C)C
InChI: InChI=1/C20H23N5O5S/c1-5-9-25-15-16(23(2)20(29)24(3)17(15)27)22-19(25)
31-11-14(26)21-13-8-6-7-12(10-13)18(28)30-4/h6-8,10H,5,9,11H2,1-4H3,(H,
21,26)/f/h21H

 
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