sodium N-[(3R,4S,5R,6R)-4-[[(2R,3S,4S)-6-carboxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-2-yl]oxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate

C15H22NNaO11 — CID 101395919

About sodium N-[(3R,4S,5R,6R)-4-[[(2R,3S,4S)-6-carboxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-2-yl]oxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate

sodium N-[(3R,4S,5R,6R)-4-[[(2R,3S,4S)-6-carboxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-2-yl]oxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate (PubChem CID 101395919) has the molecular formula C15H22NNaO11 and a molecular weight of 415.33 g/mol. Its IUPAC name is sodium N-[(3R,4S,5R,6R)-4-[[(2R,3S,4S)-6-carboxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-2-yl]oxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate.

Molecular Properties

• Compound Name: sodium N-[(3R,4S,5R,6R)-4-[[(2R,3S,4S)-6-carboxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-2-yl]oxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate
• PubChem CID: 101395919
• Molecular Formula: C15H22NNaO11
• Molecular Weight: 415.33 g/mol
• Exact Mass: 415.11
• IUPAC Name: sodium N-[(3R,4S,5R,6R)-4-[[(2R,3S,4S)-6-carboxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-2-yl]oxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate
• SMILES: C/C([O-])=N\[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1CO[C@@H]1OC(C(=O)O)=C[C@H](O)[C@@H]1O.[Na+]
• InChI: InChI=1S/C15H23NO11.Na/c1-5(18)16-10-6(11(20)9(3-17)26-14(10)24)4-25-15-12(21)7(19)2-8(27-15)13(22)23;/h2,6-7,9-12,14-15,17,19-21,24H,3-4H2,1H3,(H,16,18)(H,22,23);/q;+1/p-1/t6-,7+,9-,10-,11-,12+,14?,15-;/m1./s1
• InChIKey: WZWMZPNOMWIQJA-QHKODUBOSA-M
• XLogP: -7.11
• TPSA: 201.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	415.33
LogP ≤ 5	-7.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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 sodium N-[(3R,4S,5R,6R)-4-[[(2R,3S,4S)-6-carboxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-2-yl]oxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate?

The IUPAC name of sodium N-[(3R,4S,5R,6R)-4-[[(2R,3S,4S)-6-carboxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-2-yl]oxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate (CID 101395919) is sodium N-[(3R,4S,5R,6R)-4-[[(2R,3S,4S)-6-carboxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-2-yl]oxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate.

What is the SMILES notation for sodium N-[(3R,4S,5R,6R)-4-[[(2R,3S,4S)-6-carboxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-2-yl]oxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate?

The canonical SMILES for sodium N-[(3R,4S,5R,6R)-4-[[(2R,3S,4S)-6-carboxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-2-yl]oxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate is C/C([O-])=N\[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1CO[C@@H]1OC(C(=O)O)=C[C@H](O)[C@@H]1O.[Na+].

What is the InChIKey of sodium N-[(3R,4S,5R,6R)-4-[[(2R,3S,4S)-6-carboxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-2-yl]oxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate?

The InChIKey is WZWMZPNOMWIQJA-QHKODUBOSA-M. The full InChI is InChI=1S/C15H23NO11.Na/c1-5(18)16-10-6(11(20)9(3-17)26-14(10)24)4-25-15-12(21)7(19)2-8(27-15)13(22)23;/h2,6-7,9-12,14-15,17,19-21,24H,3-4H2,1H3,(H,16,18)(H,22,23);/q;+1/p-1/t6-,7+,9-,10-,11-,12+,14?,15-;/m1./s1.

What are the key properties of sodium N-[(3R,4S,5R,6R)-4-[[(2R,3S,4S)-6-carboxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-2-yl]oxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate?

sodium N-[(3R,4S,5R,6R)-4-[[(2R,3S,4S)-6-carboxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-2-yl]oxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate has a molecular weight of 415.33 g/mol, XLogP of -7.11, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium N-[(3R,4S,5R,6R)-4-[[(2R,3S,4S)-6-carboxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-2-yl]oxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate is sourced from PubChem (CID 101395919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).