(2R,3R,4R,5S,6S)-6-[(2S,3S,4S,5S)-3-(carboxyamino)-2-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C13H21NO16S — CID 171666746

About (2R,3R,4R,5S,6S)-6-[(2S,3S,4S,5S)-3-(carboxyamino)-2-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2R,3R,4R,5S,6S)-6-[(2S,3S,4S,5S)-3-(carboxyamino)-2-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 171666746) has the molecular formula C13H21NO16S and a molecular weight of 479.37 g/mol. Its IUPAC name is (2R,3R,4R,5S,6S)-6-[(2S,3S,4S,5S)-3-(carboxyamino)-2-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4R,5S,6S)-6-[(2S,3S,4S,5S)-3-(carboxyamino)-2-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 171666746
• Molecular Formula: C13H21NO16S
• Molecular Weight: 479.37 g/mol
• Exact Mass: 479.06
• IUPAC Name: (2R,3R,4R,5S,6S)-6-[(2S,3S,4S,5S)-3-(carboxyamino)-2-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: O=C(O)N[C@H]1[C@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](OS(=O)(=O)O)C(CO)O[C@@H]1O
• InChI: InChI=1S/C13H21NO16S/c15-1-2-7(30-31(24,25)26)8(3(11(21)27-2)14-13(22)23)28-12-6(18)4(16)5(17)9(29-12)10(19)20/h2-9,11-12,14-18,21H,1H2,(H,19,20)(H,22,23)(H,24,25,26)/t2?,3-,4+,5+,6-,7+,8-,9+,11-,12-/m0/s1
• InChIKey: SVZISYZJNFXEQQ-JLVADDFOSA-N
• XLogP: -5.20
• TPSA: 279.07 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	479.37
LogP ≤ 5	-5.20
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6S)-6-[(2S,3S,4S,5S)-3-(carboxyamino)-2-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2R,3R,4R,5S,6S)-6-[(2S,3S,4S,5S)-3-(carboxyamino)-2-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 171666746) is (2R,3R,4R,5S,6S)-6-[(2S,3S,4S,5S)-3-(carboxyamino)-2-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,3R,4R,5S,6S)-6-[(2S,3S,4S,5S)-3-(carboxyamino)-2-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,3R,4R,5S,6S)-6-[(2S,3S,4S,5S)-3-(carboxyamino)-2-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)N[C@H]1[C@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](OS(=O)(=O)O)C(CO)O[C@@H]1O.

What is the InChIKey of (2R,3R,4R,5S,6S)-6-[(2S,3S,4S,5S)-3-(carboxyamino)-2-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is SVZISYZJNFXEQQ-JLVADDFOSA-N. The full InChI is InChI=1S/C13H21NO16S/c15-1-2-7(30-31(24,25)26)8(3(11(21)27-2)14-13(22)23)28-12-6(18)4(16)5(17)9(29-12)10(19)20/h2-9,11-12,14-18,21H,1H2,(H,19,20)(H,22,23)(H,24,25,26)/t2?,3-,4+,5+,6-,7+,8-,9+,11-,12-/m0/s1.

What are the key properties of (2R,3R,4R,5S,6S)-6-[(2S,3S,4S,5S)-3-(carboxyamino)-2-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2R,3R,4R,5S,6S)-6-[(2S,3S,4S,5S)-3-(carboxyamino)-2-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 479.37 g/mol, XLogP of -5.20, 7 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S,6S)-6-[(2S,3S,4S,5S)-3-(carboxyamino)-2-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 171666746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).