6-hydroxy-5-[(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one

C18H19N5O4S2 — CID 5077516

About 6-hydroxy-5-[(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one

6-hydroxy-5-[(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 5077516) has the molecular formula C18H19N5O4S2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 6-hydroxy-5-[(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: 6-hydroxy-5-[(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
• PubChem CID: 5077516
• Molecular Formula: C18H19N5O4S2
• Molecular Weight: 433.52 g/mol
• Exact Mass: 433.09
• IUPAC Name: 6-hydroxy-5-[(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
• SMILES: Cn1c(O)c(C(c2ccccn2)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S
• InChI: InChI=1S/C18H19N5O4S2/c1-20-13(24)11(14(25)21(2)17(20)28)10(9-7-5-6-8-19-9)12-15(26)22(3)18(29)23(4)16(12)27/h5-8,10,24,26H,1-4H3
• InChIKey: XZONLWBDVMKZQF-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 107.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.52
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?

The IUPAC name of 6-hydroxy-5-[(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one (CID 5077516) is 6-hydroxy-5-[(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one.

What is the SMILES notation for 6-hydroxy-5-[(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?

The canonical SMILES for 6-hydroxy-5-[(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one is Cn1c(O)c(C(c2ccccn2)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S.

What is the InChIKey of 6-hydroxy-5-[(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?

The InChIKey is XZONLWBDVMKZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4S2/c1-20-13(24)11(14(25)21(2)17(20)28)10(9-7-5-6-8-19-9)12-15(26)22(3)18(29)23(4)16(12)27/h5-8,10,24,26H,1-4H3.

What are the key properties of 6-hydroxy-5-[(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?

6-hydroxy-5-[(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 433.52 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-5-[(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 5077516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).