5-acetamido-2-[2-[6-(3-azidopropoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C26H44N4O19 — CID 135078320

About 5-acetamido-2-[2-[6-(3-azidopropoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

5-acetamido-2-[2-[6-(3-azidopropoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 135078320) has the molecular formula C26H44N4O19 and a molecular weight of 716.65 g/mol. Its IUPAC name is 5-acetamido-2-[2-[6-(3-azidopropoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-acetamido-2-[2-[6-(3-azidopropoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 135078320
• Molecular Formula: C26H44N4O19
• Molecular Weight: 716.65 g/mol
• Exact Mass: 716.26
• IUPAC Name: 5-acetamido-2-[2-[6-(3-azidopropoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(OCCCN=[N+]=[N-])C(O)C3O)C2O)(C(=O)O)OC1[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C26H44N4O19/c1-9(34)29-14-10(35)5-26(25(42)43,48-21(14)15(37)11(36)6-31)49-22-16(38)12(7-32)45-24(19(22)41)47-20-13(8-33)46-23(18(40)17(20)39)44-4-2-3-28-30-27/h10-24,31-33,35-41H,2-8H2,1H3,(H,29,34)(H,42,43)/t10?,11-,12?,13?,14?,15-,16?,17?,18?,19?,20?,21?,22?,23?,24?,26?/m1/s1
• InChIKey: QAURTNJUJHWBPI-YITIJYFZSA-N
• XLogP: -6.50
• TPSA: 372.84 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.65
LogP ≤ 5	-6.50
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-[2-[6-(3-azidopropoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of 5-acetamido-2-[2-[6-(3-azidopropoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 135078320) is 5-acetamido-2-[2-[6-(3-azidopropoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for 5-acetamido-2-[2-[6-(3-azidopropoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for 5-acetamido-2-[2-[6-(3-azidopropoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(OCCCN=[N+]=[N-])C(O)C3O)C2O)(C(=O)O)OC1[C@H](O)[C@H](O)CO.

What is the InChIKey of 5-acetamido-2-[2-[6-(3-azidopropoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is QAURTNJUJHWBPI-YITIJYFZSA-N. The full InChI is InChI=1S/C26H44N4O19/c1-9(34)29-14-10(35)5-26(25(42)43,48-21(14)15(37)11(36)6-31)49-22-16(38)12(7-32)45-24(19(22)41)47-20-13(8-33)46-23(18(40)17(20)39)44-4-2-3-28-30-27/h10-24,31-33,35-41H,2-8H2,1H3,(H,29,34)(H,42,43)/t10?,11-,12?,13?,14?,15-,16?,17?,18?,19?,20?,21?,22?,23?,24?,26?/m1/s1.

What are the key properties of 5-acetamido-2-[2-[6-(3-azidopropoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

5-acetamido-2-[2-[6-(3-azidopropoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 716.65 g/mol, XLogP of -6.50, 16 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetamido-2-[2-[6-(3-azidopropoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 135078320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).