CAS 145783-13-7

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 Formula	C₇H₉N₃O₄S
Molecular Weight	231.23 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	133
Heavy Atom Count	15
Formal Charge	0
Complexity	358
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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