[(2R,3R,4S,5R)-5-azido-5-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(2-ethoxyacetyl)oxyoxolan-3-yl] 2-ethoxyacetate

C26H31ClN5O13P — CID 91378425

About [(2R,3R,4S,5R)-5-azido-5-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(2-ethoxyacetyl)oxyoxolan-3-yl] 2-ethoxyacetate

[(2R,3R,4S,5R)-5-azido-5-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(2-ethoxyacetyl)oxyoxolan-3-yl] 2-ethoxyacetate (PubChem CID 91378425) has the molecular formula C26H31ClN5O13P and a molecular weight of 687.98 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-azido-5-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(2-ethoxyacetyl)oxyoxolan-3-yl] 2-ethoxyacetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-5-azido-5-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(2-ethoxyacetyl)oxyoxolan-3-yl] 2-ethoxyacetate
• PubChem CID: 91378425
• Molecular Formula: C26H31ClN5O13P
• Molecular Weight: 687.98 g/mol
• Exact Mass: 687.13
• IUPAC Name: [(2R,3R,4S,5R)-5-azido-5-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(2-ethoxyacetyl)oxyoxolan-3-yl] 2-ethoxyacetate
• SMILES: CCOCC(=O)O[C@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@@](CO[P@@]2(=O)OCC[C@@H](c3cccc(Cl)c3)O2)(N=[N+]=[N-])[C@H]1OC(=O)COCC
• InChI: InChI=1S/C26H31ClN5O13P/c1-3-38-13-20(34)42-22-23(43-21(35)14-39-4-2)26(30-31-28,44-24(22)32-10-8-19(33)29-25(32)36)15-41-46(37)40-11-9-18(45-46)16-6-5-7-17(27)12-16/h5-8,10,12,18,22-24H,3-4,9,11,13-15H2,1-2H3,(H,29,33,36)/t18-,22+,23-,24+,26+,46+/m0/s1
• InChIKey: FFZVFWNLQOCPBF-HOSKAJTDSA-N
• XLogP: 2.92
• TPSA: 228.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.98
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-azido-5-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(2-ethoxyacetyl)oxyoxolan-3-yl] 2-ethoxyacetate?

The IUPAC name of [(2R,3R,4S,5R)-5-azido-5-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(2-ethoxyacetyl)oxyoxolan-3-yl] 2-ethoxyacetate (CID 91378425) is [(2R,3R,4S,5R)-5-azido-5-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(2-ethoxyacetyl)oxyoxolan-3-yl] 2-ethoxyacetate.

What is the SMILES notation for [(2R,3R,4S,5R)-5-azido-5-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(2-ethoxyacetyl)oxyoxolan-3-yl] 2-ethoxyacetate?

The canonical SMILES for [(2R,3R,4S,5R)-5-azido-5-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(2-ethoxyacetyl)oxyoxolan-3-yl] 2-ethoxyacetate is CCOCC(=O)O[C@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@@](CO[P@@]2(=O)OCC[C@@H](c3cccc(Cl)c3)O2)(N=[N+]=[N-])[C@H]1OC(=O)COCC.

What is the InChIKey of [(2R,3R,4S,5R)-5-azido-5-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(2-ethoxyacetyl)oxyoxolan-3-yl] 2-ethoxyacetate?

The InChIKey is FFZVFWNLQOCPBF-HOSKAJTDSA-N. The full InChI is InChI=1S/C26H31ClN5O13P/c1-3-38-13-20(34)42-22-23(43-21(35)14-39-4-2)26(30-31-28,44-24(22)32-10-8-19(33)29-25(32)36)15-41-46(37)40-11-9-18(45-46)16-6-5-7-17(27)12-16/h5-8,10,12,18,22-24H,3-4,9,11,13-15H2,1-2H3,(H,29,33,36)/t18-,22+,23-,24+,26+,46+/m0/s1.

What are the key properties of [(2R,3R,4S,5R)-5-azido-5-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(2-ethoxyacetyl)oxyoxolan-3-yl] 2-ethoxyacetate?

[(2R,3R,4S,5R)-5-azido-5-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(2-ethoxyacetyl)oxyoxolan-3-yl] 2-ethoxyacetate has a molecular weight of 687.98 g/mol, XLogP of 2.92, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-5-azido-5-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(2-ethoxyacetyl)oxyoxolan-3-yl] 2-ethoxyacetate is sourced from PubChem (CID 91378425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).