disodium;(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-5-(1-oxidoethylideneamino)-3-sulfooxyoxan-4-yl]oxyoxane-2-carboxylate

C15H23NNa2O15S — CID 138397006

About disodium;(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-5-(1-oxidoethylideneamino)-3-sulfooxyoxan-4-yl]oxyoxane-2-carboxylate

disodium;(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-5-(1-oxidoethylideneamino)-3-sulfooxyoxan-4-yl]oxyoxane-2-carboxylate (PubChem CID 138397006) has the molecular formula C15H23NNa2O15S and a molecular weight of 535.39 g/mol. Its IUPAC name is disodium;(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-5-(1-oxidoethylideneamino)-3-sulfooxyoxan-4-yl]oxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: disodium;(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-5-(1-oxidoethylideneamino)-3-sulfooxyoxan-4-yl]oxyoxane-2-carboxylate
• PubChem CID: 138397006
• Molecular Formula: C15H23NNa2O15S
• Molecular Weight: 535.39 g/mol
• Exact Mass: 535.06
• IUPAC Name: disodium;(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-5-(1-oxidoethylideneamino)-3-sulfooxyoxan-4-yl]oxyoxane-2-carboxylate
• SMILES: CO[C@@H]1O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@H]1/N=C(/C)[O-].[Na+].[Na+]
• InChI: InChI=1S/C15H25NO15S.2Na/c1-4(18)16-6-11(10(31-32(24,25)26)5(3-17)28-14(6)27-2)29-15-9(21)7(19)8(20)12(30-15)13(22)23;;/h5-12,14-15,17,19-21H,3H2,1-2H3,(H,16,18)(H,22,23)(H,24,25,26);;/q;2*+1/p-2/t5-,6-,7+,8+,9-,10+,11-,12-,14-,15-;;/m1../s1
• InChIKey: VFJHIBOVYWZXEM-HYGAWUOQSA-L
• XLogP: -12.36
• TPSA: 256.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.39
LogP ≤ 5	-12.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-5-(1-oxidoethylideneamino)-3-sulfooxyoxan-4-yl]oxyoxane-2-carboxylate?

The IUPAC name of disodium;(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-5-(1-oxidoethylideneamino)-3-sulfooxyoxan-4-yl]oxyoxane-2-carboxylate (CID 138397006) is disodium;(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-5-(1-oxidoethylideneamino)-3-sulfooxyoxan-4-yl]oxyoxane-2-carboxylate.

What is the SMILES notation for disodium;(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-5-(1-oxidoethylideneamino)-3-sulfooxyoxan-4-yl]oxyoxane-2-carboxylate?

The canonical SMILES for disodium;(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-5-(1-oxidoethylideneamino)-3-sulfooxyoxan-4-yl]oxyoxane-2-carboxylate is CO[C@@H]1O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@H]1/N=C(/C)[O-].[Na+].[Na+].

What is the InChIKey of disodium;(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-5-(1-oxidoethylideneamino)-3-sulfooxyoxan-4-yl]oxyoxane-2-carboxylate?

The InChIKey is VFJHIBOVYWZXEM-HYGAWUOQSA-L. The full InChI is InChI=1S/C15H25NO15S.2Na/c1-4(18)16-6-11(10(31-32(24,25)26)5(3-17)28-14(6)27-2)29-15-9(21)7(19)8(20)12(30-15)13(22)23;;/h5-12,14-15,17,19-21H,3H2,1-2H3,(H,16,18)(H,22,23)(H,24,25,26);;/q;2*+1/p-2/t5-,6-,7+,8+,9-,10+,11-,12-,14-,15-;;/m1../s1.

What are the key properties of disodium;(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-5-(1-oxidoethylideneamino)-3-sulfooxyoxan-4-yl]oxyoxane-2-carboxylate?

disodium;(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-5-(1-oxidoethylideneamino)-3-sulfooxyoxan-4-yl]oxyoxane-2-carboxylate has a molecular weight of 535.39 g/mol, XLogP of -12.36, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-5-(1-oxidoethylideneamino)-3-sulfooxyoxan-4-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 138397006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).