sodium;[2-butyl-5-chloro-3-[[4-[4-(2H-tetrazol-5-yl)thiophen-3-yl]phenyl]methyl]imidazol-4-yl]methanol;dihydrogen phosphate

C20H23ClN6NaO5PS — CID 23700857

About sodium;[2-butyl-5-chloro-3-[[4-[4-(2H-tetrazol-5-yl)thiophen-3-yl]phenyl]methyl]imidazol-4-yl]methanol;dihydrogen phosphate

sodium;[2-butyl-5-chloro-3-[[4-[4-(2H-tetrazol-5-yl)thiophen-3-yl]phenyl]methyl]imidazol-4-yl]methanol;dihydrogen phosphate (PubChem CID 23700857) has the molecular formula C20H23ClN6NaO5PS and a molecular weight of 548.93 g/mol. Its IUPAC name is sodium;[2-butyl-5-chloro-3-[[4-[4-(2H-tetrazol-5-yl)thiophen-3-yl]phenyl]methyl]imidazol-4-yl]methanol;dihydrogen phosphate.

Molecular Properties

• Compound Name: sodium;[2-butyl-5-chloro-3-[[4-[4-(2H-tetrazol-5-yl)thiophen-3-yl]phenyl]methyl]imidazol-4-yl]methanol;dihydrogen phosphate
• PubChem CID: 23700857
• Molecular Formula: C20H23ClN6NaO5PS
• Molecular Weight: 548.93 g/mol
• Exact Mass: 548.08
• IUPAC Name: sodium;[2-butyl-5-chloro-3-[[4-[4-(2H-tetrazol-5-yl)thiophen-3-yl]phenyl]methyl]imidazol-4-yl]methanol;dihydrogen phosphate
• SMILES: CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2cscc2-c2nn[nH]n2)cc1.O=P([O-])(O)O.[Na+]
• InChI: InChI=1S/C20H21ClN6OS.Na.H3O4P/c1-2-3-4-18-22-19(21)17(10-28)27(18)9-13-5-7-14(8-6-13)15-11-29-12-16(15)20-23-25-26-24-20;;1-5(2,3)4/h5-8,11-12,28H,2-4,9-10H2,1H3,(H,23,24,25,26);;(H3,1,2,3,4)/q;+1;/p-1
• InChIKey: JOWPVDMJRKSCCB-UHFFFAOYSA-M
• XLogP: -0.23
• TPSA: 173.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.93
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	4
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-5-chloro-3-[[4-[4-(2H-tetrazol-5-yl)thiophen-3-yl]phenyl]methyl]imidazol-4-yl]methanol;dihydrogen phosphate?

The IUPAC name of sodium;[2-butyl-5-chloro-3-[[4-[4-(2H-tetrazol-5-yl)thiophen-3-yl]phenyl]methyl]imidazol-4-yl]methanol;dihydrogen phosphate (CID 23700857) is sodium;[2-butyl-5-chloro-3-[[4-[4-(2H-tetrazol-5-yl)thiophen-3-yl]phenyl]methyl]imidazol-4-yl]methanol;dihydrogen phosphate.

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

The canonical SMILES for sodium;[2-butyl-5-chloro-3-[[4-[4-(2H-tetrazol-5-yl)thiophen-3-yl]phenyl]methyl]imidazol-4-yl]methanol;dihydrogen phosphate is CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2cscc2-c2nn[nH]n2)cc1.O=P([O-])(O)O.[Na+].

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

The InChIKey is JOWPVDMJRKSCCB-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21ClN6OS.Na.H3O4P/c1-2-3-4-18-22-19(21)17(10-28)27(18)9-13-5-7-14(8-6-13)15-11-29-12-16(15)20-23-25-26-24-20;;1-5(2,3)4/h5-8,11-12,28H,2-4,9-10H2,1H3,(H,23,24,25,26);;(H3,1,2,3,4)/q;+1;/p-1.

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

sodium;[2-butyl-5-chloro-3-[[4-[4-(2H-tetrazol-5-yl)thiophen-3-yl]phenyl]methyl]imidazol-4-yl]methanol;dihydrogen phosphate has a molecular weight of 548.93 g/mol, XLogP of -0.23, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;[2-butyl-5-chloro-3-[[4-[4-(2H-tetrazol-5-yl)thiophen-3-yl]phenyl]methyl]imidazol-4-yl]methanol;dihydrogen phosphate is sourced from PubChem (CID 23700857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).