(2R,3R,4R,5S)-1-[6-(4-azido-2-nitroanilino)-3,4-dihydroxyhexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

C18H28N6O8 — CID 175895889

About (2R,3R,4R,5S)-1-[6-(4-azido-2-nitroanilino)-3,4-dihydroxyhexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

(2R,3R,4R,5S)-1-[6-(4-azido-2-nitroanilino)-3,4-dihydroxyhexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 175895889) has the molecular formula C18H28N6O8 and a molecular weight of 456.46 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[6-(4-azido-2-nitroanilino)-3,4-dihydroxyhexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4R,5S)-1-[6-(4-azido-2-nitroanilino)-3,4-dihydroxyhexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
• PubChem CID: 175895889
• Molecular Formula: C18H28N6O8
• Molecular Weight: 456.46 g/mol
• Exact Mass: 456.20
• IUPAC Name: (2R,3R,4R,5S)-1-[6-(4-azido-2-nitroanilino)-3,4-dihydroxyhexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
• SMILES: [N-]=[N+]=Nc1ccc(NCCC(O)C(O)CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)c([N+](=O)[O-])c1
• InChI: InChI=1S/C18H28N6O8/c19-22-21-10-1-2-11(12(7-10)24(31)32)20-5-3-14(26)15(27)4-6-23-8-16(28)18(30)17(29)13(23)9-25/h1-2,7,13-18,20,25-30H,3-6,8-9H2/t13-,14?,15?,16+,17-,18-/m1/s1
• InChIKey: BSGVTLXBMNAQNE-DKBPHIGXSA-N
• XLogP: -0.79
• TPSA: 228.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	456.46
LogP ≤ 5	-0.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-(4-azido-2-nitroanilino)-3,4-dihydroxyhexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?

The IUPAC name of (2R,3R,4R,5S)-1-[6-(4-azido-2-nitroanilino)-3,4-dihydroxyhexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 175895889) is (2R,3R,4R,5S)-1-[6-(4-azido-2-nitroanilino)-3,4-dihydroxyhexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

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

The canonical SMILES for (2R,3R,4R,5S)-1-[6-(4-azido-2-nitroanilino)-3,4-dihydroxyhexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is [N-]=[N+]=Nc1ccc(NCCC(O)C(O)CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)c([N+](=O)[O-])c1.

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

The InChIKey is BSGVTLXBMNAQNE-DKBPHIGXSA-N. The full InChI is InChI=1S/C18H28N6O8/c19-22-21-10-1-2-11(12(7-10)24(31)32)20-5-3-14(26)15(27)4-6-23-8-16(28)18(30)17(29)13(23)9-25/h1-2,7,13-18,20,25-30H,3-6,8-9H2/t13-,14?,15?,16+,17-,18-/m1/s1.

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

(2R,3R,4R,5S)-1-[6-(4-azido-2-nitroanilino)-3,4-dihydroxyhexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 456.46 g/mol, XLogP of -0.79, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S)-1-[6-(4-azido-2-nitroanilino)-3,4-dihydroxyhexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 175895889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).