benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[(E)-7-(docosa-2,4,6,8,10,12,14,16,18,20-decaynethioylamino)hept-2-enyl]-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methyl carbonate

C47H36N3O9PS2 — CID 174092095

About benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[(E)-7-(docosa-2,4,6,8,10,12,14,16,18,20-decaynethioylamino)hept-2-enyl]-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methyl carbonate

benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[(E)-7-(docosa-2,4,6,8,10,12,14,16,18,20-decaynethioylamino)hept-2-enyl]-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methyl carbonate (PubChem CID 174092095) has the molecular formula C47H36N3O9PS2 and a molecular weight of 881.92 g/mol. Its IUPAC name is benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[(E)-7-(docosa-2,4,6,8,10,12,14,16,18,20-decaynethioylamino)hept-2-enyl]-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methyl carbonate.

Molecular Properties

• Compound Name: benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[(E)-7-(docosa-2,4,6,8,10,12,14,16,18,20-decaynethioylamino)hept-2-enyl]-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methyl carbonate
• PubChem CID: 174092095
• Molecular Formula: C47H36N3O9PS2
• Molecular Weight: 881.92 g/mol
• Exact Mass: 881.16
• IUPAC Name: benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[(E)-7-(docosa-2,4,6,8,10,12,14,16,18,20-decaynethioylamino)hept-2-enyl]-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methyl carbonate
• SMILES: CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=S)NCCCC/C=C/C[C@H]1C(OP(O)(=S)OC)[C@@H](COC(=O)OCc2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C47H36N3O9PS2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-33-43(61)48-35-29-23-20-21-27-32-40-44(59-60(54,62)55-2)41(58-45(40)50-36-34-42(51)49-46(50)52)38-57-47(53)56-37-39-30-25-24-26-31-39/h21,24-27,30-31,34,36,40-41,44-45H,20,23,29,32,35,37-38H2,1-2H3,(H,48,61)(H,54,62)(H,49,51,52)/b27-21+/t40-,41+,44?,45+,60?/m0/s1
• InChIKey: BZSZJWCRRRYLIR-DIBLLIGNSA-N
• XLogP: 3.74
• TPSA: 150.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.92
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[(E)-7-(docosa-2,4,6,8,10,12,14,16,18,20-decaynethioylamino)hept-2-enyl]-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methyl carbonate?

The IUPAC name of benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[(E)-7-(docosa-2,4,6,8,10,12,14,16,18,20-decaynethioylamino)hept-2-enyl]-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methyl carbonate (CID 174092095) is benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[(E)-7-(docosa-2,4,6,8,10,12,14,16,18,20-decaynethioylamino)hept-2-enyl]-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methyl carbonate.

What is the SMILES notation for benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[(E)-7-(docosa-2,4,6,8,10,12,14,16,18,20-decaynethioylamino)hept-2-enyl]-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methyl carbonate?

The canonical SMILES for benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[(E)-7-(docosa-2,4,6,8,10,12,14,16,18,20-decaynethioylamino)hept-2-enyl]-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methyl carbonate is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=S)NCCCC/C=C/C[C@H]1C(OP(O)(=S)OC)[C@@H](COC(=O)OCc2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[(E)-7-(docosa-2,4,6,8,10,12,14,16,18,20-decaynethioylamino)hept-2-enyl]-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methyl carbonate?

The InChIKey is BZSZJWCRRRYLIR-DIBLLIGNSA-N. The full InChI is InChI=1S/C47H36N3O9PS2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-33-43(61)48-35-29-23-20-21-27-32-40-44(59-60(54,62)55-2)41(58-45(40)50-36-34-42(51)49-46(50)52)38-57-47(53)56-37-39-30-25-24-26-31-39/h21,24-27,30-31,34,36,40-41,44-45H,20,23,29,32,35,37-38H2,1-2H3,(H,48,61)(H,54,62)(H,49,51,52)/b27-21+/t40-,41+,44?,45+,60?/m0/s1.

What are the key properties of benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[(E)-7-(docosa-2,4,6,8,10,12,14,16,18,20-decaynethioylamino)hept-2-enyl]-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methyl carbonate?

benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[(E)-7-(docosa-2,4,6,8,10,12,14,16,18,20-decaynethioylamino)hept-2-enyl]-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methyl carbonate has a molecular weight of 881.92 g/mol, XLogP of 3.74, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[(E)-7-(docosa-2,4,6,8,10,12,14,16,18,20-decaynethioylamino)hept-2-enyl]-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methyl carbonate is sourced from PubChem (CID 174092095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).