N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide

C18H32N4O9 — CID 118248899

About N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide

N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide (PubChem CID 118248899) has the molecular formula C18H32N4O9 and a molecular weight of 448.47 g/mol. Its IUPAC name is N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide
• PubChem CID: 118248899
• Molecular Formula: C18H32N4O9
• Molecular Weight: 448.47 g/mol
• Exact Mass: 448.22
• IUPAC Name: N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide
• SMILES: COCc1cn(CCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)nn1
• InChI: InChI=1S/C18H32N4O9/c1-12(24)19-15-17(26)16(25)14(10-23)31-18(15)30-8-7-29-6-5-28-4-3-22-9-13(11-27-2)20-21-22/h9,14-18,23,25-26H,3-8,10-11H2,1-2H3,(H,19,24)
• InChIKey: NEFCNSWLERWEHR-UHFFFAOYSA-N
• XLogP: -2.58
• TPSA: 166.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.47
LogP ≤ 5	-2.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide?

The IUPAC name of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide (CID 118248899) is N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide.

What is the SMILES notation for N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide?

The canonical SMILES for N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide is COCc1cn(CCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)nn1.

What is the InChIKey of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide?

The InChIKey is NEFCNSWLERWEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O9/c1-12(24)19-15-17(26)16(25)14(10-23)31-18(15)30-8-7-29-6-5-28-4-3-22-9-13(11-27-2)20-21-22/h9,14-18,23,25-26H,3-8,10-11H2,1-2H3,(H,19,24).

What are the key properties of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide?

N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide has a molecular weight of 448.47 g/mol, XLogP of -2.58, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide is sourced from PubChem (CID 118248899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).