Please Wait
Applying Filters...
Menu
Xls
2D Structure
Also known as: 145783-13-7, 4-hydroxy-5-nitro-2-propylsulfanyl-1h-pyrimidin-6-one, 4(1h)-pyrimidinone, 6-hydroxy-5-nitro-2-(propylthio)-, Schembl1254621, Schembl8682912, Dtxsid10617047
Molecular Formula
C7H9N3O4S
Molecular Weight
231.23  g/mol
InChI Key
PHMVMACIFWKESN-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-hydroxy-5-nitro-2-propylsulfanyl-1H-pyrimidin-6-one
2.1.2 InChI
InChI=1S/C7H9N3O4S/c1-2-3-15-7-8-5(11)4(10(13)14)6(12)9-7/h2-3H2,1H3,(H2,8,9,11,12)
2.1.3 InChI Key
PHMVMACIFWKESN-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCCSC1=NC(=C(C(=O)N1)[N+](=O)[O-])O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 145783-13-7

2. 4-hydroxy-5-nitro-2-propylsulfanyl-1h-pyrimidin-6-one

3. 4(1h)-pyrimidinone, 6-hydroxy-5-nitro-2-(propylthio)-

4. Schembl1254621

5. Schembl8682912

6. Dtxsid10617047

7. Bcp17015

8. Cs-m1812

9. Vfa78313

10. Mfcd26385870

11. Akos016844821

12. Ds-4697

13. Sb55502

14. 5-nitro-2-propylthiopyrimidine-4,6-diol

15. 5-nitro-2-(propylthio)pyrimdine-4,6-diol

16. 4,6-dihydroxy-5-nitro-2-(propylthio)pyrimidine

17. A851056

18. 6-hydroxy-5-nitro-2-(propylsulfanyl)pyrimidin-4(3h)-one

2.3 Create Date
2007-12-05
3 Chemical and Physical Properties
Molecular Weight 231.23 g/mol
Molecular Formula C7H9N3O4S
XLogP31.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area133
Heavy Atom Count15
Formal Charge0
Complexity358
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1