(2S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid

C24H40N4O18 — CID 11445296

About (2S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid

(2S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 11445296) has the molecular formula C24H40N4O18 and a molecular weight of 672.59 g/mol. Its IUPAC name is (2S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 11445296
• Molecular Formula: C24H40N4O18
• Molecular Weight: 672.59 g/mol
• Exact Mass: 672.23
• IUPAC Name: (2S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CN=[N+]=[N-])O3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
• InChI: InChI=1S/C24H40N4O18/c1-7(31)27-12-16(37)18(11(6-30)43-21(12)41-2)44-22-17(38)20(15(36)10(5-29)42-22)46-24(23(39)40)3-8(32)13(34)19(45-24)14(35)9(33)4-26-28-25/h8-22,29-30,32-38H,3-6H2,1-2H3,(H,27,31)(H,39,40)/t8-,9+,10+,11+,12+,13+,14+,15-,16+,17+,18+,19+,20-,21+,22-,24-/m0/s1
• InChIKey: RVQNVMXPADWZKZ-NEQSNUMQSA-N
• XLogP: -6.25
• TPSA: 352.61 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.59
LogP ≤ 5	-6.25
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

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)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid (CID 11445296) is (2S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid is CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CN=[N+]=[N-])O3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O.

What is the InChIKey of (2S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid?

The InChIKey is RVQNVMXPADWZKZ-NEQSNUMQSA-N. The full InChI is InChI=1S/C24H40N4O18/c1-7(31)27-12-16(37)18(11(6-30)43-21(12)41-2)44-22-17(38)20(15(36)10(5-29)42-22)46-24(23(39)40)3-8(32)13(34)19(45-24)14(35)9(33)4-26-28-25/h8-22,29-30,32-38H,3-6H2,1-2H3,(H,27,31)(H,39,40)/t8-,9+,10+,11+,12+,13+,14+,15-,16+,17+,18+,19+,20-,21+,22-,24-/m0/s1.

What are the key properties of (2S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid?

(2S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 672.59 g/mol, XLogP of -6.25, 13 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 11445296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).