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3-[(5Z)-5-[[2-(2-hydroxyethylamino)-9-methyl-4-oxopyrido[1,,2-a]pyrim

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摘 要: 3-[(5Z)-5-[[2-(2-hydroxyethylamino)-9-methyl-4-oxopyrido[1,,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,,3-thiazolidin-3-yl]propanoate,Canonical SMILES: CC1=CC=CN2C1=NC(=C(C2=O)C=C3C(=O)N(C(=S)S3)CCC(=O)[O-])NCCO,Isomeric SMILES: CC1=CC=
[Synonyms]

[Structure]
 3-[(5Z)-5-[[2-(2-hydroxyethylamino)-9-methyl-4-oxopyrido[1,,2-a]pyrim

[ Properties Computed from Structure]
Molecular Weight433.48138 [g/mol]
Molecular FormulaC18H17N4O5S2-
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count6
Tautomer Count3
Exact Mass433.064036
MonoIsotopic Mass433.064036
Topological Polar Surface Area125
Heavy Atom Count29
Formal Charge-1
Complexity942
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 3-[(5Z)-5-[[2-(2-hydroxyethylamino)-9-methyl-4-oxopyrido[1,
2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,
3-thiazolidin-3-yl]propanoate
Canonical SMILES: CC1=CC=CN2C1=NC(=C(C2=O)C=C3C(=O)N(C(=S)S3)CCC(=O)[O-])NCCO
Isomeric SMILES: CC1=CC=CN2C1=NC(=C(C2=O)\C=C/3\C(=O)N(C(=S)S3)CCC(=O)[O-])NCCO
InChI: InChI=1/C18H18N4O5S2/c1-10-3-2-6-21-15(10)20-14(19-5-8-23)11(16(21)26)9-
12-17(27)22(18(28)29-12)7-4-13(24)25/h2-3,6,9,19,23H,4-5,7-8H2,1H3,(H,
24,25)/p-1/b12-9-/fC18H17N4O5S2/q-1

 
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