(2S,3R,4R,5S,6S)-2-(3-amino-4-nitroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol

C12H17N3O7 — CID 7183581

About (2S,3R,4R,5S,6S)-2-(3-amino-4-nitroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6S)-2-(3-amino-4-nitroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 7183581) has the molecular formula C12H17N3O7 and a molecular weight of 315.28 g/mol. Its IUPAC name is (2S,3R,4R,5S,6S)-2-(3-amino-4-nitroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6S)-2-(3-amino-4-nitroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 7183581
• Molecular Formula: C12H17N3O7
• Molecular Weight: 315.28 g/mol
• Exact Mass: 315.11
• IUPAC Name: (2S,3R,4R,5S,6S)-2-(3-amino-4-nitroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: Nc1cc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C12H17N3O7/c13-6-3-5(1-2-7(6)15(20)21)14-12-11(19)10(18)9(17)8(4-16)22-12/h1-3,8-12,14,16-19H,4,13H2/t8-,9+,10+,11+,12-/m0/s1
• InChIKey: PIJZZYSBXADVEM-KQSJRHEJSA-N
• XLogP: -1.61
• TPSA: 171.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	315.28
LogP ≤ 5	-1.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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 (2S,3R,4R,5S,6S)-2-(3-amino-4-nitroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5S,6S)-2-(3-amino-4-nitroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 7183581) is (2S,3R,4R,5S,6S)-2-(3-amino-4-nitroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5S,6S)-2-(3-amino-4-nitroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5S,6S)-2-(3-amino-4-nitroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol is Nc1cc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)ccc1[N+](=O)[O-].

What is the InChIKey of (2S,3R,4R,5S,6S)-2-(3-amino-4-nitroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is PIJZZYSBXADVEM-KQSJRHEJSA-N. The full InChI is InChI=1S/C12H17N3O7/c13-6-3-5(1-2-7(6)15(20)21)14-12-11(19)10(18)9(17)8(4-16)22-12/h1-3,8-12,14,16-19H,4,13H2/t8-,9+,10+,11+,12-/m0/s1.

What are the key properties of (2S,3R,4R,5S,6S)-2-(3-amino-4-nitroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4R,5S,6S)-2-(3-amino-4-nitroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 315.28 g/mol, XLogP of -1.61, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S,6S)-2-(3-amino-4-nitroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 7183581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).