sodium N-[(2R,3R,4S,6S)-6-carboxy-4-hydroxy-6-(4-nitrophenoxy)-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate

C17H21N2NaO11 — CID 102330520

About sodium N-[(2R,3R,4S,6S)-6-carboxy-4-hydroxy-6-(4-nitrophenoxy)-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate

sodium N-[(2R,3R,4S,6S)-6-carboxy-4-hydroxy-6-(4-nitrophenoxy)-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate (PubChem CID 102330520) has the molecular formula C17H21N2NaO11 and a molecular weight of 452.35 g/mol. Its IUPAC name is sodium N-[(2R,3R,4S,6S)-6-carboxy-4-hydroxy-6-(4-nitrophenoxy)-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate.

Molecular Properties

• Compound Name: sodium N-[(2R,3R,4S,6S)-6-carboxy-4-hydroxy-6-(4-nitrophenoxy)-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate
• PubChem CID: 102330520
• Molecular Formula: C17H21N2NaO11
• Molecular Weight: 452.35 g/mol
• Exact Mass: 452.10
• IUPAC Name: sodium N-[(2R,3R,4S,6S)-6-carboxy-4-hydroxy-6-(4-nitrophenoxy)-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate
• SMILES: C/C([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.[Na+]
• InChI: InChI=1S/C17H22N2O11.Na/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);/q;+1/p-1/t11-,12+,13+,14+,15+,17+;/m0./s1
• InChIKey: UVBQAEXLKFXKPM-MLFSYFRJSA-M
• XLogP: -5.23
• TPSA: 215.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.35
LogP ≤ 5	-5.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 sodium N-[(2R,3R,4S,6S)-6-carboxy-4-hydroxy-6-(4-nitrophenoxy)-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate?

The IUPAC name of sodium N-[(2R,3R,4S,6S)-6-carboxy-4-hydroxy-6-(4-nitrophenoxy)-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate (CID 102330520) is sodium N-[(2R,3R,4S,6S)-6-carboxy-4-hydroxy-6-(4-nitrophenoxy)-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate.

What is the SMILES notation for sodium N-[(2R,3R,4S,6S)-6-carboxy-4-hydroxy-6-(4-nitrophenoxy)-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate?

The canonical SMILES for sodium N-[(2R,3R,4S,6S)-6-carboxy-4-hydroxy-6-(4-nitrophenoxy)-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate is C/C([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.[Na+].

What is the InChIKey of sodium N-[(2R,3R,4S,6S)-6-carboxy-4-hydroxy-6-(4-nitrophenoxy)-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate?

The InChIKey is UVBQAEXLKFXKPM-MLFSYFRJSA-M. The full InChI is InChI=1S/C17H22N2O11.Na/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);/q;+1/p-1/t11-,12+,13+,14+,15+,17+;/m0./s1.

What are the key properties of sodium N-[(2R,3R,4S,6S)-6-carboxy-4-hydroxy-6-(4-nitrophenoxy)-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate?

sodium N-[(2R,3R,4S,6S)-6-carboxy-4-hydroxy-6-(4-nitrophenoxy)-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate has a molecular weight of 452.35 g/mol, XLogP of -5.23, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium N-[(2R,3R,4S,6S)-6-carboxy-4-hydroxy-6-(4-nitrophenoxy)-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate is sourced from PubChem (CID 102330520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).