disodium;N-[(2R,3R,4S,6S)-6-carboxy-2-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4,6-dihydroxyoxan-3-yl]ethanimidate

C22H34N2Na2O17 — CID 102398341

About disodium;N-[(2R,3R,4S,6S)-6-carboxy-2-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4,6-dihydroxyoxan-3-yl]ethanimidate

disodium;N-[(2R,3R,4S,6S)-6-carboxy-2-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4,6-dihydroxyoxan-3-yl]ethanimidate (PubChem CID 102398341) has the molecular formula C22H34N2Na2O17 and a molecular weight of 644.49 g/mol. Its IUPAC name is disodium;N-[(2R,3R,4S,6S)-6-carboxy-2-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4,6-dihydroxyoxan-3-yl]ethanimidate.

Molecular Properties

• Compound Name: disodium;N-[(2R,3R,4S,6S)-6-carboxy-2-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4,6-dihydroxyoxan-3-yl]ethanimidate
• PubChem CID: 102398341
• Molecular Formula: C22H34N2Na2O17
• Molecular Weight: 644.49 g/mol
• Exact Mass: 644.17
• IUPAC Name: disodium;N-[(2R,3R,4S,6S)-6-carboxy-2-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4,6-dihydroxyoxan-3-yl]ethanimidate
• SMILES: C/C([O-])=N/[C@H]1[C@H]([C@H](O)[C@@H](CO)O[C@]2(C(=O)O)C[C@H](O)[C@@H](/N=C(\C)[O-])[C@H]([C@H](O)[C@H](O)CO)O2)O[C@](O)(C(=O)O)C[C@@H]1O.[Na+].[Na+]
• InChI: InChI=1S/C22H36N2O17.2Na/c1-7(27)23-13-9(29)3-21(38,19(34)35)40-18(13)16(33)12(6-26)39-22(20(36)37)4-10(30)14(24-8(2)28)17(41-22)15(32)11(31)5-25;;/h9-18,25-26,29-33,38H,3-6H2,1-2H3,(H,23,27)(H,24,28)(H,34,35)(H,36,37);;/q;2*+1/p-2/t9-,10-,11+,12+,13+,14+,15+,16+,17+,18+,21-,22+;;/m0../s1
• InChIKey: LBBFNDXALMADSB-APWQMXJUSA-L
• XLogP: -13.40
• TPSA: 334.97 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	644.49
LogP ≤ 5	-13.40
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;N-[(2R,3R,4S,6S)-6-carboxy-2-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4,6-dihydroxyoxan-3-yl]ethanimidate?

The IUPAC name of disodium;N-[(2R,3R,4S,6S)-6-carboxy-2-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4,6-dihydroxyoxan-3-yl]ethanimidate (CID 102398341) is disodium;N-[(2R,3R,4S,6S)-6-carboxy-2-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4,6-dihydroxyoxan-3-yl]ethanimidate.

What is the SMILES notation for disodium;N-[(2R,3R,4S,6S)-6-carboxy-2-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4,6-dihydroxyoxan-3-yl]ethanimidate?

The canonical SMILES for disodium;N-[(2R,3R,4S,6S)-6-carboxy-2-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4,6-dihydroxyoxan-3-yl]ethanimidate is C/C([O-])=N/[C@H]1[C@H]([C@H](O)[C@@H](CO)O[C@]2(C(=O)O)C[C@H](O)[C@@H](/N=C(\C)[O-])[C@H]([C@H](O)[C@H](O)CO)O2)O[C@](O)(C(=O)O)C[C@@H]1O.[Na+].[Na+].

What is the InChIKey of disodium;N-[(2R,3R,4S,6S)-6-carboxy-2-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4,6-dihydroxyoxan-3-yl]ethanimidate?

The InChIKey is LBBFNDXALMADSB-APWQMXJUSA-L. The full InChI is InChI=1S/C22H36N2O17.2Na/c1-7(27)23-13-9(29)3-21(38,19(34)35)40-18(13)16(33)12(6-26)39-22(20(36)37)4-10(30)14(24-8(2)28)17(41-22)15(32)11(31)5-25;;/h9-18,25-26,29-33,38H,3-6H2,1-2H3,(H,23,27)(H,24,28)(H,34,35)(H,36,37);;/q;2*+1/p-2/t9-,10-,11+,12+,13+,14+,15+,16+,17+,18+,21-,22+;;/m0../s1.

What are the key properties of disodium;N-[(2R,3R,4S,6S)-6-carboxy-2-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4,6-dihydroxyoxan-3-yl]ethanimidate?

disodium;N-[(2R,3R,4S,6S)-6-carboxy-2-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4,6-dihydroxyoxan-3-yl]ethanimidate has a molecular weight of 644.49 g/mol, XLogP of -13.40, 12 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;N-[(2R,3R,4S,6S)-6-carboxy-2-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4,6-dihydroxyoxan-3-yl]ethanimidate is sourced from PubChem (CID 102398341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).