[(2S,3S,4R,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3-(butoxymethyl)-4-hydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid

C19H27N6O7P — CID 170315403

About [(2S,3S,4R,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3-(butoxymethyl)-4-hydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid

[(2S,3S,4R,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3-(butoxymethyl)-4-hydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid (PubChem CID 170315403) has the molecular formula C19H27N6O7P and a molecular weight of 482.43 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3-(butoxymethyl)-4-hydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3-(butoxymethyl)-4-hydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid
• PubChem CID: 170315403
• Molecular Formula: C19H27N6O7P
• Molecular Weight: 482.43 g/mol
• Exact Mass: 482.17
• IUPAC Name: [(2S,3S,4R,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3-(butoxymethyl)-4-hydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid
• SMILES: CCCCOC[C@H]1[C@@H](O)[C@H](n2cnc3c(=O)[nH]c(N)cc32)O[C@@H]1COP(=O)(O)n1ccnc1
• InChI: InChI=1S/C19H27N6O7P/c1-2-3-6-30-8-12-14(9-31-33(28,29)24-5-4-21-10-24)32-19(17(12)26)25-11-22-16-13(25)7-15(20)23-18(16)27/h4-5,7,10-12,14,17,19,26H,2-3,6,8-9H2,1H3,(H,28,29)(H3,20,23,27)/t12-,14-,17-,19-/m1/s1
• InChIKey: GORQKZKRFZDIMG-KJMSJTNLSA-N
• XLogP: 0.86
• TPSA: 179.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.43
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3-(butoxymethyl)-4-hydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid?

The IUPAC name of [(2S,3S,4R,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3-(butoxymethyl)-4-hydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid (CID 170315403) is [(2S,3S,4R,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3-(butoxymethyl)-4-hydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid.

What is the SMILES notation for [(2S,3S,4R,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3-(butoxymethyl)-4-hydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid?

The canonical SMILES for [(2S,3S,4R,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3-(butoxymethyl)-4-hydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid is CCCCOC[C@H]1[C@@H](O)[C@H](n2cnc3c(=O)[nH]c(N)cc32)O[C@@H]1COP(=O)(O)n1ccnc1.

What is the InChIKey of [(2S,3S,4R,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3-(butoxymethyl)-4-hydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid?

The InChIKey is GORQKZKRFZDIMG-KJMSJTNLSA-N. The full InChI is InChI=1S/C19H27N6O7P/c1-2-3-6-30-8-12-14(9-31-33(28,29)24-5-4-21-10-24)32-19(17(12)26)25-11-22-16-13(25)7-15(20)23-18(16)27/h4-5,7,10-12,14,17,19,26H,2-3,6,8-9H2,1H3,(H,28,29)(H3,20,23,27)/t12-,14-,17-,19-/m1/s1.

What are the key properties of [(2S,3S,4R,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3-(butoxymethyl)-4-hydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid?

[(2S,3S,4R,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3-(butoxymethyl)-4-hydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid has a molecular weight of 482.43 g/mol, XLogP of 0.86, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3-(butoxymethyl)-4-hydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid is sourced from PubChem (CID 170315403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).