(4S,5S,6R)-5-amino-2-hydroxy-4-sulfooxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C9H17NO11S — CID 169322100

About (4S,5S,6R)-5-amino-2-hydroxy-4-sulfooxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(4S,5S,6R)-5-amino-2-hydroxy-4-sulfooxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 169322100) has the molecular formula C9H17NO11S and a molecular weight of 347.30 g/mol. Its IUPAC name is (4S,5S,6R)-5-amino-2-hydroxy-4-sulfooxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,5S,6R)-5-amino-2-hydroxy-4-sulfooxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 169322100
• Molecular Formula: C9H17NO11S
• Molecular Weight: 347.30 g/mol
• Exact Mass: 347.05
• IUPAC Name: (4S,5S,6R)-5-amino-2-hydroxy-4-sulfooxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1OS(=O)(=O)O
• InChI: InChI=1S/C9H17NO11S/c10-5-4(21-22(17,18)19)1-9(16,8(14)15)20-7(5)6(13)3(12)2-11/h3-7,11-13,16H,1-2,10H2,(H,14,15)(H,17,18,19)/t3-,4+,5-,6-,7-,9?/m1/s1
• InChIKey: IAIVMFNUVMMBKE-LDURVGQVSA-N
• XLogP: -4.22
• TPSA: 217.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	347.30
LogP ≤ 5	-4.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-5-amino-2-hydroxy-4-sulfooxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (4S,5S,6R)-5-amino-2-hydroxy-4-sulfooxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 169322100) is (4S,5S,6R)-5-amino-2-hydroxy-4-sulfooxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (4S,5S,6R)-5-amino-2-hydroxy-4-sulfooxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (4S,5S,6R)-5-amino-2-hydroxy-4-sulfooxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1OS(=O)(=O)O.

What is the InChIKey of (4S,5S,6R)-5-amino-2-hydroxy-4-sulfooxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is IAIVMFNUVMMBKE-LDURVGQVSA-N. The full InChI is InChI=1S/C9H17NO11S/c10-5-4(21-22(17,18)19)1-9(16,8(14)15)20-7(5)6(13)3(12)2-11/h3-7,11-13,16H,1-2,10H2,(H,14,15)(H,17,18,19)/t3-,4+,5-,6-,7-,9?/m1/s1.

What are the key properties of (4S,5S,6R)-5-amino-2-hydroxy-4-sulfooxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

(4S,5S,6R)-5-amino-2-hydroxy-4-sulfooxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 347.30 g/mol, XLogP of -4.22, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S,6R)-5-amino-2-hydroxy-4-sulfooxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 169322100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).