(2R,4S,5R,6R)-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxy-5-[3-[2-(2-prop-2-ynoxyethoxy)ethoxy]propanoylamino]oxane-2-carboxylic acid

C26H36N4O11 — CID 177122458

About (2R,4S,5R,6R)-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxy-5-[3-[2-(2-prop-2-ynoxyethoxy)ethoxy]propanoylamino]oxane-2-carboxylic acid

(2R,4S,5R,6R)-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxy-5-[3-[2-(2-prop-2-ynoxyethoxy)ethoxy]propanoylamino]oxane-2-carboxylic acid (PubChem CID 177122458) has the molecular formula C26H36N4O11 and a molecular weight of 580.59 g/mol. Its IUPAC name is (2R,4S,5R,6R)-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxy-5-[3-[2-(2-prop-2-ynoxyethoxy)ethoxy]propanoylamino]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxy-5-[3-[2-(2-prop-2-ynoxyethoxy)ethoxy]propanoylamino]oxane-2-carboxylic acid
• PubChem CID: 177122458
• Molecular Formula: C26H36N4O11
• Molecular Weight: 580.59 g/mol
• Exact Mass: 580.24
• IUPAC Name: (2R,4S,5R,6R)-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxy-5-[3-[2-(2-prop-2-ynoxyethoxy)ethoxy]propanoylamino]oxane-2-carboxylic acid
• SMILES: C#CCOCCOCCOCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CN=[N+]=[N-])O[C@@](OCc2ccccc2)(C(=O)O)C[C@@H]1O
• InChI: InChI=1S/C26H36N4O11/c1-2-9-37-11-13-39-14-12-38-10-8-21(33)29-22-19(31)15-26(25(35)36,40-17-18-6-4-3-5-7-18)41-24(22)23(34)20(32)16-28-30-27/h1,3-7,19-20,22-24,31-32,34H,8-17H2,(H,29,33)(H,35,36)/t19-,20+,22+,23+,24+,26+/m0/s1
• InChIKey: MSLMOPOQUNXHAF-YJGXBXLCSA-N
• XLogP: -0.28
• TPSA: 222.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.59
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (2R,4S,5R,6R)-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxy-5-[3-[2-(2-prop-2-ynoxyethoxy)ethoxy]propanoylamino]oxane-2-carboxylic acid?

The IUPAC name of (2R,4S,5R,6R)-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxy-5-[3-[2-(2-prop-2-ynoxyethoxy)ethoxy]propanoylamino]oxane-2-carboxylic acid (CID 177122458) is (2R,4S,5R,6R)-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxy-5-[3-[2-(2-prop-2-ynoxyethoxy)ethoxy]propanoylamino]oxane-2-carboxylic acid.

What is the SMILES notation for (2R,4S,5R,6R)-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxy-5-[3-[2-(2-prop-2-ynoxyethoxy)ethoxy]propanoylamino]oxane-2-carboxylic acid?

The canonical SMILES for (2R,4S,5R,6R)-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxy-5-[3-[2-(2-prop-2-ynoxyethoxy)ethoxy]propanoylamino]oxane-2-carboxylic acid is C#CCOCCOCCOCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CN=[N+]=[N-])O[C@@](OCc2ccccc2)(C(=O)O)C[C@@H]1O.

What is the InChIKey of (2R,4S,5R,6R)-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxy-5-[3-[2-(2-prop-2-ynoxyethoxy)ethoxy]propanoylamino]oxane-2-carboxylic acid?

The InChIKey is MSLMOPOQUNXHAF-YJGXBXLCSA-N. The full InChI is InChI=1S/C26H36N4O11/c1-2-9-37-11-13-39-14-12-38-10-8-21(33)29-22-19(31)15-26(25(35)36,40-17-18-6-4-3-5-7-18)41-24(22)23(34)20(32)16-28-30-27/h1,3-7,19-20,22-24,31-32,34H,8-17H2,(H,29,33)(H,35,36)/t19-,20+,22+,23+,24+,26+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxy-5-[3-[2-(2-prop-2-ynoxyethoxy)ethoxy]propanoylamino]oxane-2-carboxylic acid?

(2R,4S,5R,6R)-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxy-5-[3-[2-(2-prop-2-ynoxyethoxy)ethoxy]propanoylamino]oxane-2-carboxylic acid has a molecular weight of 580.59 g/mol, XLogP of -0.28, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxy-5-[3-[2-(2-prop-2-ynoxyethoxy)ethoxy]propanoylamino]oxane-2-carboxylic acid is sourced from PubChem (CID 177122458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).