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

C9H17NO9 — CID 22883445

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

(2S,4S,5S,6S)-5-amino-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 22883445) has the molecular formula C9H17NO9 and a molecular weight of 283.23 g/mol. Its IUPAC name is (2S,4S,5S,6S)-5-amino-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5S,6S)-5-amino-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 22883445
• Molecular Formula: C9H17NO9
• Molecular Weight: 283.23 g/mol
• Exact Mass: 283.09
• IUPAC Name: (2S,4S,5S,6S)-5-amino-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: N[C@]1(O)[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C9H17NO9/c10-9(18)4(13)1-8(17,7(15)16)19-6(9)5(14)3(12)2-11/h3-6,11-14,17-18H,1-2,10H2,(H,15,16)/t3-,4+,5-,6+,8+,9+/m1/s1
• InChIKey: KBUCREWGAFLDNF-NDWBXLDQSA-N
• XLogP: -4.73
• TPSA: 193.93 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	283.23
LogP ≤ 5	-4.73
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,4S,5S,6S)-5-amino-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 22883445) is (2S,4S,5S,6S)-5-amino-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

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

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

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

The InChIKey is KBUCREWGAFLDNF-NDWBXLDQSA-N. The full InChI is InChI=1S/C9H17NO9/c10-9(18)4(13)1-8(17,7(15)16)19-6(9)5(14)3(12)2-11/h3-6,11-14,17-18H,1-2,10H2,(H,15,16)/t3-,4+,5-,6+,8+,9+/m1/s1.

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

(2S,4S,5S,6S)-5-amino-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 283.23 g/mol, XLogP of -4.73, 4 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S,6S)-5-amino-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 22883445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).