(2R,3R,4R,5S)-1-[6-[5-(1,3-dihydro-1,2,4-triazol-2-yl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

C20H32N6O6 — CID 121330465

About (2R,3R,4R,5S)-1-[6-[5-(1,3-dihydro-1,2,4-triazol-2-yl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

(2R,3R,4R,5S)-1-[6-[5-(1,3-dihydro-1,2,4-triazol-2-yl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 121330465) has the molecular formula C20H32N6O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[6-[5-(1,3-dihydro-1,2,4-triazol-2-yl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4R,5S)-1-[6-[5-(1,3-dihydro-1,2,4-triazol-2-yl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
• PubChem CID: 121330465
• Molecular Formula: C20H32N6O6
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.24
• IUPAC Name: (2R,3R,4R,5S)-1-[6-[5-(1,3-dihydro-1,2,4-triazol-2-yl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
• SMILES: O=[N+]([O-])c1ccc(N2CN=CN2)cc1NCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
• InChI: InChI=1S/C20H32N6O6/c27-11-17-19(29)20(30)18(28)10-24(17)8-4-2-1-3-7-22-15-9-14(25-13-21-12-23-25)5-6-16(15)26(31)32/h5-6,9,12,17-20,22,27-30H,1-4,7-8,10-11,13H2,(H,21,23)/t17-,18+,19-,20-/m1/s1
• InChIKey: OXFQOWLOAIUWOG-IYWMVGAKSA-N
• XLogP: -0.36
• TPSA: 166.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-[6-[5-(1,3-dihydro-1,2,4-triazol-2-yl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?

The IUPAC name of (2R,3R,4R,5S)-1-[6-[5-(1,3-dihydro-1,2,4-triazol-2-yl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 121330465) is (2R,3R,4R,5S)-1-[6-[5-(1,3-dihydro-1,2,4-triazol-2-yl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

What is the SMILES notation for (2R,3R,4R,5S)-1-[6-[5-(1,3-dihydro-1,2,4-triazol-2-yl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?

The canonical SMILES for (2R,3R,4R,5S)-1-[6-[5-(1,3-dihydro-1,2,4-triazol-2-yl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is O=[N+]([O-])c1ccc(N2CN=CN2)cc1NCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO.

What is the InChIKey of (2R,3R,4R,5S)-1-[6-[5-(1,3-dihydro-1,2,4-triazol-2-yl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?

The InChIKey is OXFQOWLOAIUWOG-IYWMVGAKSA-N. The full InChI is InChI=1S/C20H32N6O6/c27-11-17-19(29)20(30)18(28)10-24(17)8-4-2-1-3-7-22-15-9-14(25-13-21-12-23-25)5-6-16(15)26(31)32/h5-6,9,12,17-20,22,27-30H,1-4,7-8,10-11,13H2,(H,21,23)/t17-,18+,19-,20-/m1/s1.

What are the key properties of (2R,3R,4R,5S)-1-[6-[5-(1,3-dihydro-1,2,4-triazol-2-yl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?

(2R,3R,4R,5S)-1-[6-[5-(1,3-dihydro-1,2,4-triazol-2-yl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 452.51 g/mol, XLogP of -0.36, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S)-1-[6-[5-(1,3-dihydro-1,2,4-triazol-2-yl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 121330465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).