2-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxypropyl-(2-sulfoethyl)amino]ethanesulfonic acid

C22H31N7O9S2 — CID 177022256

About 2-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxypropyl-(2-sulfoethyl)amino]ethanesulfonic acid

2-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxypropyl-(2-sulfoethyl)amino]ethanesulfonic acid (PubChem CID 177022256) has the molecular formula C22H31N7O9S2 and a molecular weight of 601.66 g/mol. Its IUPAC name is 2-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxypropyl-(2-sulfoethyl)amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxypropyl-(2-sulfoethyl)amino]ethanesulfonic acid
• PubChem CID: 177022256
• Molecular Formula: C22H31N7O9S2
• Molecular Weight: 601.66 g/mol
• Exact Mass: 601.16
• IUPAC Name: 2-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxypropyl-(2-sulfoethyl)amino]ethanesulfonic acid
• SMILES: CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCCCN(CCS(=O)(=O)O)CCS(=O)(=O)O)c21
• InChI: InChI=1S/C22H31N7O9S2/c1-4-29-19-16(37-11-5-8-28(9-12-39(31,32)33)10-13-40(34,35)36)14-24-15(6-7-22(2,3)30)17(19)25-21(29)18-20(23)27-38-26-18/h14,30H,4-5,8-13H2,1-3H3,(H2,23,27)(H,31,32,33)(H,34,35,36)
• InChIKey: IVCGYWUXLKWBHI-UHFFFAOYSA-N
• XLogP: 0.05
• TPSA: 237.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.66
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxypropyl-(2-sulfoethyl)amino]ethanesulfonic acid?

The IUPAC name of 2-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxypropyl-(2-sulfoethyl)amino]ethanesulfonic acid (CID 177022256) is 2-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxypropyl-(2-sulfoethyl)amino]ethanesulfonic acid.

What is the SMILES notation for 2-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxypropyl-(2-sulfoethyl)amino]ethanesulfonic acid?

The canonical SMILES for 2-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxypropyl-(2-sulfoethyl)amino]ethanesulfonic acid is CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCCCN(CCS(=O)(=O)O)CCS(=O)(=O)O)c21.

What is the InChIKey of 2-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxypropyl-(2-sulfoethyl)amino]ethanesulfonic acid?

The InChIKey is IVCGYWUXLKWBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O9S2/c1-4-29-19-16(37-11-5-8-28(9-12-39(31,32)33)10-13-40(34,35)36)14-24-15(6-7-22(2,3)30)17(19)25-21(29)18-20(23)27-38-26-18/h14,30H,4-5,8-13H2,1-3H3,(H2,23,27)(H,31,32,33)(H,34,35,36).

What are the key properties of 2-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxypropyl-(2-sulfoethyl)amino]ethanesulfonic acid?

2-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxypropyl-(2-sulfoethyl)amino]ethanesulfonic acid has a molecular weight of 601.66 g/mol, XLogP of 0.05, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxypropyl-(2-sulfoethyl)amino]ethanesulfonic acid is sourced from PubChem (CID 177022256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).