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NSC151823 3-(benzoyl)-1-[1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]pyrim

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摘 要:NSC151823 3-(benzoyl)-1-[1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]pyrimidine-2,,4-dione,Canonical SMILES: C1CN(C(=O)C1N2C=CC(=O)N(C2=O)C(=O)C3=CC=CC=C3)CCO,InChI: InChI=1/C17H17N3O5/c21-11-10-18-8-6-13(16(18)24)19-9-7-14(22)20(17(19),25)15(23)12-4-2-1
[Synonyms]
NSC151823
[Structure]
NSC151823 3-(benzoyl)-1-[1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]pyrim

[ Properties Computed from Structure]
Molecular Weight343.33398 [g/mol]
Molecular FormulaC17H17N3O5
XLogP-0.1
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count4
Tautomer Count2
Exact Mass343.116821
MonoIsotopic Mass343.116821
Topological Polar Surface Area98.2
Heavy Atom Count25
Formal Charge0
Complexity611
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 3-(benzoyl)-1-[1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]pyrimidine-2,
4-dione
Canonical SMILES: C1CN(C(=O)C1N2C=CC(=O)N(C2=O)C(=O)C3=CC=CC=C3)CCO
InChI: InChI=1/C17H17N3O5/c21-11-10-18-8-6-13(16(18)24)19-9-7-14(22)20(17(19)
25)15(23)12-4-2-1-3-5-12/h1-5,7,9,13,21H,6,8,10-11H2

 
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