(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(sulfoamino)oxan-3-yl]oxy-5-sulfooxyoxane-2-carboxylic acid

C13H23NO17S2 — CID 11071499

About (2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(sulfoamino)oxan-3-yl]oxy-5-sulfooxyoxane-2-carboxylic acid

(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(sulfoamino)oxan-3-yl]oxy-5-sulfooxyoxane-2-carboxylic acid (PubChem CID 11071499) has the molecular formula C13H23NO17S2 and a molecular weight of 529.45 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(sulfoamino)oxan-3-yl]oxy-5-sulfooxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(sulfoamino)oxan-3-yl]oxy-5-sulfooxyoxane-2-carboxylic acid
• PubChem CID: 11071499
• Molecular Formula: C13H23NO17S2
• Molecular Weight: 529.45 g/mol
• Exact Mass: 529.04
• IUPAC Name: (2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(sulfoamino)oxan-3-yl]oxy-5-sulfooxyoxane-2-carboxylic acid
• SMILES: CO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@H](O)[C@H]1NS(=O)(=O)O
• InChI: InChI=1S/C13H23NO17S2/c1-27-12-4(14-32(21,22)23)5(16)8(3(2-15)28-12)29-13-10(31-33(24,25)26)7(18)6(17)9(30-13)11(19)20/h3-10,12-18H,2H2,1H3,(H,19,20)(H,21,22,23)(H,24,25,26)/t3-,4-,5-,6+,7+,8-,9-,10-,12+,13-/m1/s1
• InChIKey: RHHFVAOPGUKJBX-OPWPDJBXSA-N
• XLogP: -5.42
• TPSA: 285.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	529.45
LogP ≤ 5	-5.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(sulfoamino)oxan-3-yl]oxy-5-sulfooxyoxane-2-carboxylic acid?

The IUPAC name of (2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(sulfoamino)oxan-3-yl]oxy-5-sulfooxyoxane-2-carboxylic acid (CID 11071499) is (2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(sulfoamino)oxan-3-yl]oxy-5-sulfooxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(sulfoamino)oxan-3-yl]oxy-5-sulfooxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(sulfoamino)oxan-3-yl]oxy-5-sulfooxyoxane-2-carboxylic acid is CO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@H](O)[C@H]1NS(=O)(=O)O.

What is the InChIKey of (2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(sulfoamino)oxan-3-yl]oxy-5-sulfooxyoxane-2-carboxylic acid?

The InChIKey is RHHFVAOPGUKJBX-OPWPDJBXSA-N. The full InChI is InChI=1S/C13H23NO17S2/c1-27-12-4(14-32(21,22)23)5(16)8(3(2-15)28-12)29-13-10(31-33(24,25)26)7(18)6(17)9(30-13)11(19)20/h3-10,12-18H,2H2,1H3,(H,19,20)(H,21,22,23)(H,24,25,26)/t3-,4-,5-,6+,7+,8-,9-,10-,12+,13-/m1/s1.

What are the key properties of (2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(sulfoamino)oxan-3-yl]oxy-5-sulfooxyoxane-2-carboxylic acid?

(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(sulfoamino)oxan-3-yl]oxy-5-sulfooxyoxane-2-carboxylic acid has a molecular weight of 529.45 g/mol, XLogP of -5.42, 9 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(sulfoamino)oxan-3-yl]oxy-5-sulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 11071499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).