sodium;(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(4-nitrophenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;hydrate

C17H23N2NaO12 — CID 169444747

About sodium;(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(4-nitrophenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;hydrate

sodium;(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(4-nitrophenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;hydrate (PubChem CID 169444747) has the molecular formula C17H23N2NaO12 and a molecular weight of 470.36 g/mol. Its IUPAC name is sodium;(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(4-nitrophenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;hydrate.

Molecular Properties

• Compound Name: sodium;(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(4-nitrophenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;hydrate
• PubChem CID: 169444747
• Molecular Formula: C17H23N2NaO12
• Molecular Weight: 470.36 g/mol
• Exact Mass: 470.11
• IUPAC Name: sodium;(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(4-nitrophenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;hydrate
• SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](Oc2ccc([N+](=O)[O-])cc2)(C(=O)[O-])C[C@@H]1O.O.[Na+]
• InChI: InChI=1S/C17H22N2O11.Na.H2O/c1-8(21)18-13-11(22)6-17(16(25)26,30-15(13)14(24)12(23)7-20)29-10-4-2-9(3-5-10)19(27)28;;/h2-5,11-15,20,22-24H,6-7H2,1H3,(H,18,21)(H,25,26);;1H2/q;+1;/p-1/t11-,12+,13+,14+,15+,17+;;/m0../s1
• InChIKey: FTHBIZTUXKHVQZ-NNOFHBBZSA-M
• XLogP: -7.03
• TPSA: 243.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.36
LogP ≤ 5	-7.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 sodium;(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(4-nitrophenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;hydrate?

The IUPAC name of sodium;(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(4-nitrophenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;hydrate (CID 169444747) is sodium;(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(4-nitrophenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;hydrate.

What is the SMILES notation for sodium;(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(4-nitrophenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;hydrate?

The canonical SMILES for sodium;(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(4-nitrophenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;hydrate is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](Oc2ccc([N+](=O)[O-])cc2)(C(=O)[O-])C[C@@H]1O.O.[Na+].

What is the InChIKey of sodium;(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(4-nitrophenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;hydrate?

The InChIKey is FTHBIZTUXKHVQZ-NNOFHBBZSA-M. The full InChI is InChI=1S/C17H22N2O11.Na.H2O/c1-8(21)18-13-11(22)6-17(16(25)26,30-15(13)14(24)12(23)7-20)29-10-4-2-9(3-5-10)19(27)28;;/h2-5,11-15,20,22-24H,6-7H2,1H3,(H,18,21)(H,25,26);;1H2/q;+1;/p-1/t11-,12+,13+,14+,15+,17+;;/m0../s1.

What are the key properties of sodium;(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(4-nitrophenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;hydrate?

sodium;(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(4-nitrophenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;hydrate has a molecular weight of 470.36 g/mol, XLogP of -7.03, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(4-nitrophenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;hydrate is sourced from PubChem (CID 169444747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).