[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl 4-aminobenzoate

C16H20N4O7 — CID 71497105

About [1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl 4-aminobenzoate

[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl 4-aminobenzoate (PubChem CID 71497105) has the molecular formula C16H20N4O7 and a molecular weight of 380.36 g/mol. Its IUPAC name is [1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl 4-aminobenzoate.

Molecular Properties

• Compound Name: [1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl 4-aminobenzoate
• PubChem CID: 71497105
• Molecular Formula: C16H20N4O7
• Molecular Weight: 380.36 g/mol
• Exact Mass: 380.13
• IUPAC Name: [1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl 4-aminobenzoate
• SMILES: Nc1ccc(C(=O)OCc2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
• InChI: InChI=1S/C16H20N4O7/c17-9-3-1-8(2-4-9)16(25)26-7-10-5-20(19-18-10)15-14(24)13(23)12(22)11(6-21)27-15/h1-5,11-15,21-24H,6-7,17H2/t11-,12-,13+,14+,15+/m1/s1
• InChIKey: YUKCGMMDIJSLRO-MRLBHPIUSA-N
• XLogP: -1.81
• TPSA: 173.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.36
LogP ≤ 5	-1.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl 4-aminobenzoate?

The IUPAC name of [1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl 4-aminobenzoate (CID 71497105) is [1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl 4-aminobenzoate.

What is the SMILES notation for [1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl 4-aminobenzoate?

The canonical SMILES for [1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl 4-aminobenzoate is Nc1ccc(C(=O)OCc2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1.

What is the InChIKey of [1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl 4-aminobenzoate?

The InChIKey is YUKCGMMDIJSLRO-MRLBHPIUSA-N. The full InChI is InChI=1S/C16H20N4O7/c17-9-3-1-8(2-4-9)16(25)26-7-10-5-20(19-18-10)15-14(24)13(23)12(22)11(6-21)27-15/h1-5,11-15,21-24H,6-7,17H2/t11-,12-,13+,14+,15+/m1/s1.

What are the key properties of [1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl 4-aminobenzoate?

[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl 4-aminobenzoate has a molecular weight of 380.36 g/mol, XLogP of -1.81, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl 4-aminobenzoate is sourced from PubChem (CID 71497105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).