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NSC177985 1-(1-ethylsulfanyl-2,3,4,5-tetrahydroxypentyl)pyrimidine-2,4

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摘 要:NSC177985 1-(1-ethylsulfanyl-2,3,4,5-tetrahydroxypentyl)pyrimidine-2,4-dione,Canonical SMILES: CCSC(C(C(C(CO)O)O)O)N1C=CC(=O)NC1=O,InChI: InChI=1/C11H18N2O6S/c1-2-20-10(9(18)8(17)6(15)5-14)13-4-3-7(16)12-11(13),19/h3-4,6,8-10,14-15,17-18H,2,5H2,1H3,(
[Synonyms]
NSC177985
[Structure]
NSC177985 1-(1-ethylsulfanyl-2,3,4,5-tetrahydroxypentyl)pyrimidine-2,4

[ Properties Computed from Structure]
Molecular Weight306.33542 [g/mol]
Molecular FormulaC11H18N2O6S
XLogP-2.4
H-Bond Donor5
H-Bond Acceptor6
Rotatable Bond Count7
Tautomer Count3
Exact Mass306.088557
MonoIsotopic Mass306.088557
Topological Polar Surface Area130
Heavy Atom Count20
Formal Charge0
Complexity391
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count4
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 1-(1-ethylsulfanyl-2,3,4,5-tetrahydroxypentyl)pyrimidine-2,4-dione
Canonical SMILES: CCSC(C(C(C(CO)O)O)O)N1C=CC(=O)NC1=O
InChI: InChI=1/C11H18N2O6S/c1-2-20-10(9(18)8(17)6(15)5-14)13-4-3-7(16)12-11(13)
19/h3-4,6,8-10,14-15,17-18H,2,5H2,1H3,(H,12,16,19)/f/h12H

 
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