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

C9H16N4O8 — CID 18654120

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

(2S,4S,5S,6R)-5-amino-5-azido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 18654120) has the molecular formula C9H16N4O8 and a molecular weight of 308.25 g/mol. Its IUPAC name is (2S,4S,5S,6R)-5-amino-5-azido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5S,6R)-5-amino-5-azido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 18654120
• Molecular Formula: C9H16N4O8
• Molecular Weight: 308.25 g/mol
• Exact Mass: 308.10
• IUPAC Name: (2S,4S,5S,6R)-5-amino-5-azido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: [N-]=[N+]=N[C@@]1(N)[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C9H16N4O8/c10-9(12-13-11)4(16)1-8(20,7(18)19)21-6(9)5(17)3(15)2-14/h3-6,14-17,20H,1-2,10H2,(H,18,19)/t3-,4+,5-,6+,8+,9+/m1/s1
• InChIKey: AKEBBUOSMMGFQJ-NDWBXLDQSA-N
• XLogP: -3.41
• TPSA: 222.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	308.25
LogP ≤ 5	-3.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,4S,5S,6R)-5-amino-5-azido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 18654120) is (2S,4S,5S,6R)-5-amino-5-azido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

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

The canonical SMILES for (2S,4S,5S,6R)-5-amino-5-azido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is [N-]=[N+]=N[C@@]1(N)[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,6R)-5-amino-5-azido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is AKEBBUOSMMGFQJ-NDWBXLDQSA-N. The full InChI is InChI=1S/C9H16N4O8/c10-9(12-13-11)4(16)1-8(20,7(18)19)21-6(9)5(17)3(15)2-14/h3-6,14-17,20H,1-2,10H2,(H,18,19)/t3-,4+,5-,6+,8+,9+/m1/s1.

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

(2S,4S,5S,6R)-5-amino-5-azido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 308.25 g/mol, XLogP of -3.41, 5 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S,6R)-5-amino-5-azido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 18654120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).