2-[2-[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]oxyethyl-(2-sulfoethyl)amino]ethanesulfonic acid

C21H29N7O9S2 — CID 177022304

About 2-[2-[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]oxyethyl-(2-sulfoethyl)amino]ethanesulfonic acid

2-[2-[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]oxyethyl-(2-sulfoethyl)amino]ethanesulfonic acid (PubChem CID 177022304) has the molecular formula C21H29N7O9S2 and a molecular weight of 587.64 g/mol. Its IUPAC name is 2-[2-[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]oxyethyl-(2-sulfoethyl)amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[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]oxyethyl-(2-sulfoethyl)amino]ethanesulfonic acid
• PubChem CID: 177022304
• Molecular Formula: C21H29N7O9S2
• Molecular Weight: 587.64 g/mol
• Exact Mass: 587.15
• IUPAC Name: 2-[2-[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]oxyethyl-(2-sulfoethyl)amino]ethanesulfonic acid
• SMILES: CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCCN(CCS(=O)(=O)O)CCS(=O)(=O)O)c21
• InChI: InChI=1S/C21H29N7O9S2/c1-4-28-18-15(36-10-7-27(8-11-38(30,31)32)9-12-39(33,34)35)13-23-14(5-6-21(2,3)29)16(18)24-20(28)17-19(22)26-37-25-17/h13,29H,4,7-12H2,1-3H3,(H2,22,26)(H,30,31,32)(H,33,34,35)
• InChIKey: HKUSFRAMKQQJQU-UHFFFAOYSA-N
• XLogP: -0.34
• TPSA: 237.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.64
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-[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]oxyethyl-(2-sulfoethyl)amino]ethanesulfonic acid?

The IUPAC name of 2-[2-[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]oxyethyl-(2-sulfoethyl)amino]ethanesulfonic acid (CID 177022304) is 2-[2-[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]oxyethyl-(2-sulfoethyl)amino]ethanesulfonic acid.

What is the SMILES notation for 2-[2-[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]oxyethyl-(2-sulfoethyl)amino]ethanesulfonic acid?

The canonical SMILES for 2-[2-[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]oxyethyl-(2-sulfoethyl)amino]ethanesulfonic acid is CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCCN(CCS(=O)(=O)O)CCS(=O)(=O)O)c21.

What is the InChIKey of 2-[2-[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]oxyethyl-(2-sulfoethyl)amino]ethanesulfonic acid?

The InChIKey is HKUSFRAMKQQJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O9S2/c1-4-28-18-15(36-10-7-27(8-11-38(30,31)32)9-12-39(33,34)35)13-23-14(5-6-21(2,3)29)16(18)24-20(28)17-19(22)26-37-25-17/h13,29H,4,7-12H2,1-3H3,(H2,22,26)(H,30,31,32)(H,33,34,35).

What are the key properties of 2-[2-[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]oxyethyl-(2-sulfoethyl)amino]ethanesulfonic acid?

2-[2-[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]oxyethyl-(2-sulfoethyl)amino]ethanesulfonic acid has a molecular weight of 587.64 g/mol, XLogP of -0.34, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[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]oxyethyl-(2-sulfoethyl)amino]ethanesulfonic acid is sourced from PubChem (CID 177022304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).