(2S,4S,5R,6R)-5-acetamido-6-[(1R,2S)-3-azido-1,2,3-trihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid

C11H18N4O9 — CID 118610986

About (2S,4S,5R,6R)-5-acetamido-6-[(1R,2S)-3-azido-1,2,3-trihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid

(2S,4S,5R,6R)-5-acetamido-6-[(1R,2S)-3-azido-1,2,3-trihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 118610986) has the molecular formula C11H18N4O9 and a molecular weight of 350.28 g/mol. Its IUPAC name is (2S,4S,5R,6R)-5-acetamido-6-[(1R,2S)-3-azido-1,2,3-trihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5R,6R)-5-acetamido-6-[(1R,2S)-3-azido-1,2,3-trihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 118610986
• Molecular Formula: C11H18N4O9
• Molecular Weight: 350.28 g/mol
• Exact Mass: 350.11
• IUPAC Name: (2S,4S,5R,6R)-5-acetamido-6-[(1R,2S)-3-azido-1,2,3-trihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)C(O)N=[N+]=[N-])O[C@](O)(C(=O)O)C[C@@H]1O
• InChI: InChI=1S/C11H18N4O9/c1-3(16)13-5-4(17)2-11(23,10(21)22)24-8(5)6(18)7(19)9(20)14-15-12/h4-9,17-20,23H,2H2,1H3,(H,13,16)(H,21,22)/t4-,5+,6+,7-,8+,9?,11-/m0/s1
• InChIKey: AAISVRKWNCOJKA-CKDNVUNLSA-N
• XLogP: -3.24
• TPSA: 225.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	350.28
LogP ≤ 5	-3.24
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,5R,6R)-5-acetamido-6-[(1R,2S)-3-azido-1,2,3-trihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,4S,5R,6R)-5-acetamido-6-[(1R,2S)-3-azido-1,2,3-trihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid (CID 118610986) is (2S,4S,5R,6R)-5-acetamido-6-[(1R,2S)-3-azido-1,2,3-trihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid.

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

The canonical SMILES for (2S,4S,5R,6R)-5-acetamido-6-[(1R,2S)-3-azido-1,2,3-trihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)C(O)N=[N+]=[N-])O[C@](O)(C(=O)O)C[C@@H]1O.

What is the InChIKey of (2S,4S,5R,6R)-5-acetamido-6-[(1R,2S)-3-azido-1,2,3-trihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid?

The InChIKey is AAISVRKWNCOJKA-CKDNVUNLSA-N. The full InChI is InChI=1S/C11H18N4O9/c1-3(16)13-5-4(17)2-11(23,10(21)22)24-8(5)6(18)7(19)9(20)14-15-12/h4-9,17-20,23H,2H2,1H3,(H,13,16)(H,21,22)/t4-,5+,6+,7-,8+,9?,11-/m0/s1.

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

(2S,4S,5R,6R)-5-acetamido-6-[(1R,2S)-3-azido-1,2,3-trihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 350.28 g/mol, XLogP of -3.24, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R,6R)-5-acetamido-6-[(1R,2S)-3-azido-1,2,3-trihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 118610986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).