sodium;2-butyl-6-methyl-3-[[4-[4-(2H-tetrazol-5-yl)thiophen-3-yl]phenyl]methyl]quinazolin-4-one;dihydrogen phosphate

C25H26N6NaO5PS — CID 23716304

About sodium;2-butyl-6-methyl-3-[[4-[4-(2H-tetrazol-5-yl)thiophen-3-yl]phenyl]methyl]quinazolin-4-one;dihydrogen phosphate

sodium;2-butyl-6-methyl-3-[[4-[4-(2H-tetrazol-5-yl)thiophen-3-yl]phenyl]methyl]quinazolin-4-one;dihydrogen phosphate (PubChem CID 23716304) has the molecular formula C25H26N6NaO5PS and a molecular weight of 576.55 g/mol. Its IUPAC name is sodium;2-butyl-6-methyl-3-[[4-[4-(2H-tetrazol-5-yl)thiophen-3-yl]phenyl]methyl]quinazolin-4-one;dihydrogen phosphate.

Molecular Properties

• Compound Name: sodium;2-butyl-6-methyl-3-[[4-[4-(2H-tetrazol-5-yl)thiophen-3-yl]phenyl]methyl]quinazolin-4-one;dihydrogen phosphate
• PubChem CID: 23716304
• Molecular Formula: C25H26N6NaO5PS
• Molecular Weight: 576.55 g/mol
• Exact Mass: 576.13
• IUPAC Name: sodium;2-butyl-6-methyl-3-[[4-[4-(2H-tetrazol-5-yl)thiophen-3-yl]phenyl]methyl]quinazolin-4-one;dihydrogen phosphate
• SMILES: CCCCc1nc2ccc(C)cc2c(=O)n1Cc1ccc(-c2cscc2-c2nn[nH]n2)cc1.O=P([O-])(O)O.[Na+]
• InChI: InChI=1S/C25H24N6OS.Na.H3O4P/c1-3-4-5-23-26-22-11-6-16(2)12-19(22)25(32)31(23)13-17-7-9-18(10-8-17)20-14-33-15-21(20)24-27-29-30-28-24;;1-5(2,3)4/h6-12,14-15H,3-5,13H2,1-2H3,(H,27,28,29,30);;(H3,1,2,3,4)/q;+1;/p-1
• InChIKey: XSYQVRYUWFQEPK-UHFFFAOYSA-M
• XLogP: 0.45
• TPSA: 169.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.55
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;2-butyl-6-methyl-3-[[4-[4-(2H-tetrazol-5-yl)thiophen-3-yl]phenyl]methyl]quinazolin-4-one;dihydrogen phosphate?

The IUPAC name of sodium;2-butyl-6-methyl-3-[[4-[4-(2H-tetrazol-5-yl)thiophen-3-yl]phenyl]methyl]quinazolin-4-one;dihydrogen phosphate (CID 23716304) is sodium;2-butyl-6-methyl-3-[[4-[4-(2H-tetrazol-5-yl)thiophen-3-yl]phenyl]methyl]quinazolin-4-one;dihydrogen phosphate.

What is the SMILES notation for sodium;2-butyl-6-methyl-3-[[4-[4-(2H-tetrazol-5-yl)thiophen-3-yl]phenyl]methyl]quinazolin-4-one;dihydrogen phosphate?

The canonical SMILES for sodium;2-butyl-6-methyl-3-[[4-[4-(2H-tetrazol-5-yl)thiophen-3-yl]phenyl]methyl]quinazolin-4-one;dihydrogen phosphate is CCCCc1nc2ccc(C)cc2c(=O)n1Cc1ccc(-c2cscc2-c2nn[nH]n2)cc1.O=P([O-])(O)O.[Na+].

What is the InChIKey of sodium;2-butyl-6-methyl-3-[[4-[4-(2H-tetrazol-5-yl)thiophen-3-yl]phenyl]methyl]quinazolin-4-one;dihydrogen phosphate?

The InChIKey is XSYQVRYUWFQEPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H24N6OS.Na.H3O4P/c1-3-4-5-23-26-22-11-6-16(2)12-19(22)25(32)31(23)13-17-7-9-18(10-8-17)20-14-33-15-21(20)24-27-29-30-28-24;;1-5(2,3)4/h6-12,14-15H,3-5,13H2,1-2H3,(H,27,28,29,30);;(H3,1,2,3,4)/q;+1;/p-1.

What are the key properties of sodium;2-butyl-6-methyl-3-[[4-[4-(2H-tetrazol-5-yl)thiophen-3-yl]phenyl]methyl]quinazolin-4-one;dihydrogen phosphate?

sodium;2-butyl-6-methyl-3-[[4-[4-(2H-tetrazol-5-yl)thiophen-3-yl]phenyl]methyl]quinazolin-4-one;dihydrogen phosphate has a molecular weight of 576.55 g/mol, XLogP of 0.45, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-butyl-6-methyl-3-[[4-[4-(2H-tetrazol-5-yl)thiophen-3-yl]phenyl]methyl]quinazolin-4-one;dihydrogen phosphate is sourced from PubChem (CID 23716304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).