[1-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl 2-[(1R)-1-azidoethyl]-4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]benzoate

C38H51N8O21P3 — CID 174193470

About [1-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl 2-[(1R)-1-azidoethyl]-4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]benzoate

[1-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl 2-[(1R)-1-azidoethyl]-4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]benzoate (PubChem CID 174193470) has the molecular formula C38H51N8O21P3 and a molecular weight of 1048.78 g/mol. Its IUPAC name is [1-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl 2-[(1R)-1-azidoethyl]-4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]benzoate.

Molecular Properties

• Compound Name: [1-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl 2-[(1R)-1-azidoethyl]-4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]benzoate
• PubChem CID: 174193470
• Molecular Formula: C38H51N8O21P3
• Molecular Weight: 1048.78 g/mol
• Exact Mass: 1048.24
• IUPAC Name: [1-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl 2-[(1R)-1-azidoethyl]-4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]benzoate
• SMILES: CCCOCCOCCOCCOCc1ccc(C(=O)OCc2cn([C@H]3CC(OC(=O)c4ccccc4C(C)N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c(=O)[nH]c2=O)c([C@@H](C)N=[N+]=[N-])c1
• InChI: InChI=1S/C38H51N8O21P3/c1-4-11-58-12-13-59-14-15-60-16-17-61-21-26-9-10-30(31(18-26)25(3)43-45-40)36(48)62-22-27-20-46(38(50)41-35(27)47)34-19-32(65-37(49)29-8-6-5-7-28(29)24(2)42-44-39)33(64-34)23-63-69(54,55)67-70(56,57)66-68(51,52)53/h5-10,18,20,24-25,32-34H,4,11-17,19,21-23H2,1-3H3,(H,54,55)(H,56,57)(H,41,47,50)(H2,51,52,53)/t24?,25-,32?,33-,34-/m1/s1
• InChIKey: PRVYDTNRHIKFAE-AGILFFSNSA-N
• XLogP: 5.47
• TPSA: 410.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.78
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl 2-[(1R)-1-azidoethyl]-4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]benzoate?

The IUPAC name of [1-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl 2-[(1R)-1-azidoethyl]-4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]benzoate (CID 174193470) is [1-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl 2-[(1R)-1-azidoethyl]-4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]benzoate.

What is the SMILES notation for [1-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl 2-[(1R)-1-azidoethyl]-4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]benzoate?

The canonical SMILES for [1-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl 2-[(1R)-1-azidoethyl]-4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]benzoate is CCCOCCOCCOCCOCc1ccc(C(=O)OCc2cn([C@H]3CC(OC(=O)c4ccccc4C(C)N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c(=O)[nH]c2=O)c([C@@H](C)N=[N+]=[N-])c1.

What is the InChIKey of [1-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl 2-[(1R)-1-azidoethyl]-4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]benzoate?

The InChIKey is PRVYDTNRHIKFAE-AGILFFSNSA-N. The full InChI is InChI=1S/C38H51N8O21P3/c1-4-11-58-12-13-59-14-15-60-16-17-61-21-26-9-10-30(31(18-26)25(3)43-45-40)36(48)62-22-27-20-46(38(50)41-35(27)47)34-19-32(65-37(49)29-8-6-5-7-28(29)24(2)42-44-39)33(64-34)23-63-69(54,55)67-70(56,57)66-68(51,52)53/h5-10,18,20,24-25,32-34H,4,11-17,19,21-23H2,1-3H3,(H,54,55)(H,56,57)(H,41,47,50)(H2,51,52,53)/t24?,25-,32?,33-,34-/m1/s1.

What are the key properties of [1-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl 2-[(1R)-1-azidoethyl]-4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]benzoate?

[1-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl 2-[(1R)-1-azidoethyl]-4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]benzoate has a molecular weight of 1048.78 g/mol, XLogP of 5.47, 30 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl 2-[(1R)-1-azidoethyl]-4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]benzoate is sourced from PubChem (CID 174193470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).