8-[(2E)-2-[(1-tert-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione

C17H22N8O5 — CID 135549620

About 8-[(2E)-2-[(1-tert-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione

8-[(2E)-2-[(1-tert-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 135549620) has the molecular formula C17H22N8O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is 8-[(2E)-2-[(1-tert-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-[(2E)-2-[(1-tert-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
• PubChem CID: 135549620
• Molecular Formula: C17H22N8O5
• Molecular Weight: 418.41 g/mol
• Exact Mass: 418.17
• IUPAC Name: 8-[(2E)-2-[(1-tert-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
• SMILES: Cn1c(=O)c2c(nc(N/N=C/c3c(O)n(C(C)(C)C)c(=O)[nH]c3=O)n2C)n(C)c1=O
• InChI: InChI=1S/C17H22N8O5/c1-17(2,3)25-12(27)8(11(26)20-15(25)29)7-18-21-14-19-10-9(22(14)4)13(28)24(6)16(30)23(10)5/h7,27H,1-6H3,(H,19,21)(H,20,26,29)/b18-7+
• InChIKey: SUOCEPHKLGGYSE-CNHKJKLMSA-N
• XLogP: -1.27
• TPSA: 161.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.41
LogP ≤ 5	-1.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(2E)-2-[(1-tert-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione?

The IUPAC name of 8-[(2E)-2-[(1-tert-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione (CID 135549620) is 8-[(2E)-2-[(1-tert-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione.

What is the SMILES notation for 8-[(2E)-2-[(1-tert-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione?

The canonical SMILES for 8-[(2E)-2-[(1-tert-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(N/N=C/c3c(O)n(C(C)(C)C)c(=O)[nH]c3=O)n2C)n(C)c1=O.

What is the InChIKey of 8-[(2E)-2-[(1-tert-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione?

The InChIKey is SUOCEPHKLGGYSE-CNHKJKLMSA-N. The full InChI is InChI=1S/C17H22N8O5/c1-17(2,3)25-12(27)8(11(26)20-15(25)29)7-18-21-14-19-10-9(22(14)4)13(28)24(6)16(30)23(10)5/h7,27H,1-6H3,(H,19,21)(H,20,26,29)/b18-7+.

What are the key properties of 8-[(2E)-2-[(1-tert-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione?

8-[(2E)-2-[(1-tert-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 418.41 g/mol, XLogP of -1.27, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2E)-2-[(1-tert-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 135549620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).