5-methyl-1-[4-(5-methyl-6-methylsulfanyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)butyl]-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-one

C18H22N8O2S2 — CID 15399252

About 5-methyl-1-[4-(5-methyl-6-methylsulfanyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)butyl]-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-one

5-methyl-1-[4-(5-methyl-6-methylsulfanyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)butyl]-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 15399252) has the molecular formula C18H22N8O2S2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 5-methyl-1-[4-(5-methyl-6-methylsulfanyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)butyl]-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-methyl-1-[4-(5-methyl-6-methylsulfanyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)butyl]-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 15399252
• Molecular Formula: C18H22N8O2S2
• Molecular Weight: 446.56 g/mol
• Exact Mass: 446.13
• IUPAC Name: 5-methyl-1-[4-(5-methyl-6-methylsulfanyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)butyl]-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-one
• SMILES: CSc1nc2c(cnn2CCCCn2ncc3c(=O)n(C)c(SC)nc32)c(=O)n1C
• InChI: InChI=1S/C18H22N8O2S2/c1-23-15(27)11-9-19-25(13(11)21-17(23)29-3)7-5-6-8-26-14-12(10-20-26)16(28)24(2)18(22-14)30-4/h9-10H,5-8H2,1-4H3
• InChIKey: DBJOQLGIPTXPRK-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 105.42 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.56
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[4-(5-methyl-6-methylsulfanyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)butyl]-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 5-methyl-1-[4-(5-methyl-6-methylsulfanyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)butyl]-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-one (CID 15399252) is 5-methyl-1-[4-(5-methyl-6-methylsulfanyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)butyl]-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 5-methyl-1-[4-(5-methyl-6-methylsulfanyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)butyl]-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 5-methyl-1-[4-(5-methyl-6-methylsulfanyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)butyl]-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-one is CSc1nc2c(cnn2CCCCn2ncc3c(=O)n(C)c(SC)nc32)c(=O)n1C.

What is the InChIKey of 5-methyl-1-[4-(5-methyl-6-methylsulfanyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)butyl]-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is DBJOQLGIPTXPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O2S2/c1-23-15(27)11-9-19-25(13(11)21-17(23)29-3)7-5-6-8-26-14-12(10-20-26)16(28)24(2)18(22-14)30-4/h9-10H,5-8H2,1-4H3.

What are the key properties of 5-methyl-1-[4-(5-methyl-6-methylsulfanyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)butyl]-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-one?

5-methyl-1-[4-(5-methyl-6-methylsulfanyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)butyl]-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 446.56 g/mol, XLogP of 1.50, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-1-[4-(5-methyl-6-methylsulfanyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)butyl]-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 15399252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).