sodium;(2R,4S,5R)-4-azido-2,3-difluoro-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methanolate;methyl (2R,4S,5R)-4-azido-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-5-(2-oxopropyl)oxane-2-carboxylate

C31H45F4N6NaO16 — CID 158129390

About sodium;(2R,4S,5R)-4-azido-2,3-difluoro-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methanolate;methyl (2R,4S,5R)-4-azido-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-5-(2-oxopropyl)oxane-2-carboxylate

sodium;(2R,4S,5R)-4-azido-2,3-difluoro-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methanolate;methyl (2R,4S,5R)-4-azido-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-5-(2-oxopropyl)oxane-2-carboxylate (PubChem CID 158129390) has the molecular formula C31H45F4N6NaO16 and a molecular weight of 856.71 g/mol. Its IUPAC name is sodium;(2R,4S,5R)-4-azido-2,3-difluoro-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methanolate;methyl (2R,4S,5R)-4-azido-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-5-(2-oxopropyl)oxane-2-carboxylate.

Molecular Properties

• Compound Name: sodium;(2R,4S,5R)-4-azido-2,3-difluoro-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methanolate;methyl (2R,4S,5R)-4-azido-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-5-(2-oxopropyl)oxane-2-carboxylate
• PubChem CID: 158129390
• Molecular Formula: C31H45F4N6NaO16
• Molecular Weight: 856.71 g/mol
• Exact Mass: 856.27
• IUPAC Name: sodium;(2R,4S,5R)-4-azido-2,3-difluoro-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methanolate;methyl (2R,4S,5R)-4-azido-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-5-(2-oxopropyl)oxane-2-carboxylate
• SMILES: CC(=O)C[C@H]1C([C@H](O)[C@H](O)CO)O[C@@](F)(C(=O)O)C(F)[C@H]1N=[N+]=[N-].CC[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1O[C@@](F)(C(=O)OC)C(F)[C@@H](N=[N+]=[N-])[C@H]1CC(C)=O.C[O-].[Na+]
• InChI: InChI=1S/C18H25F2N3O8.C12H17F2N3O7.CH3O.Na/c1-6-12(29-9(3)25)15(30-10(4)26)14-11(7-8(2)24)13(22-23-21)16(19)18(20,31-14)17(27)28-5;1-4(19)2-5-7(16-17-15)10(13)12(14,11(22)23)24-9(5)8(21)6(20)3-18;1-2;/h11-16H,6-7H2,1-5H3;5-10,18,20-21H,2-3H2,1H3,(H,22,23);1H3;/q;;-1;+1/t11-,12-,13+,14?,15-,16?,18-;5-,6-,7+,8-,9?,10?,12-;;/m11../s1
• InChIKey: FSOUWNQCPLVYEA-YPKOYGNNSA-N
• XLogP: -2.45
• TPSA: 350.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.71
LogP ≤ 5	-2.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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 sodium;(2R,4S,5R)-4-azido-2,3-difluoro-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methanolate;methyl (2R,4S,5R)-4-azido-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-5-(2-oxopropyl)oxane-2-carboxylate?

The IUPAC name of sodium;(2R,4S,5R)-4-azido-2,3-difluoro-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methanolate;methyl (2R,4S,5R)-4-azido-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-5-(2-oxopropyl)oxane-2-carboxylate (CID 158129390) is sodium;(2R,4S,5R)-4-azido-2,3-difluoro-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methanolate;methyl (2R,4S,5R)-4-azido-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-5-(2-oxopropyl)oxane-2-carboxylate.

What is the SMILES notation for sodium;(2R,4S,5R)-4-azido-2,3-difluoro-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methanolate;methyl (2R,4S,5R)-4-azido-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-5-(2-oxopropyl)oxane-2-carboxylate?

The canonical SMILES for sodium;(2R,4S,5R)-4-azido-2,3-difluoro-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methanolate;methyl (2R,4S,5R)-4-azido-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-5-(2-oxopropyl)oxane-2-carboxylate is CC(=O)C[C@H]1C([C@H](O)[C@H](O)CO)O[C@@](F)(C(=O)O)C(F)[C@H]1N=[N+]=[N-].CC[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1O[C@@](F)(C(=O)OC)C(F)[C@@H](N=[N+]=[N-])[C@H]1CC(C)=O.C[O-].[Na+].

What is the InChIKey of sodium;(2R,4S,5R)-4-azido-2,3-difluoro-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methanolate;methyl (2R,4S,5R)-4-azido-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-5-(2-oxopropyl)oxane-2-carboxylate?

The InChIKey is FSOUWNQCPLVYEA-YPKOYGNNSA-N. The full InChI is InChI=1S/C18H25F2N3O8.C12H17F2N3O7.CH3O.Na/c1-6-12(29-9(3)25)15(30-10(4)26)14-11(7-8(2)24)13(22-23-21)16(19)18(20,31-14)17(27)28-5;1-4(19)2-5-7(16-17-15)10(13)12(14,11(22)23)24-9(5)8(21)6(20)3-18;1-2;/h11-16H,6-7H2,1-5H3;5-10,18,20-21H,2-3H2,1H3,(H,22,23);1H3;/q;;-1;+1/t11-,12-,13+,14?,15-,16?,18-;5-,6-,7+,8-,9?,10?,12-;;/m11../s1.

What are the key properties of sodium;(2R,4S,5R)-4-azido-2,3-difluoro-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methanolate;methyl (2R,4S,5R)-4-azido-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-5-(2-oxopropyl)oxane-2-carboxylate?

sodium;(2R,4S,5R)-4-azido-2,3-difluoro-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methanolate;methyl (2R,4S,5R)-4-azido-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-5-(2-oxopropyl)oxane-2-carboxylate has a molecular weight of 856.71 g/mol, XLogP of -2.45, 16 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(2R,4S,5R)-4-azido-2,3-difluoro-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methanolate;methyl (2R,4S,5R)-4-azido-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-5-(2-oxopropyl)oxane-2-carboxylate is sourced from PubChem (CID 158129390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).