[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate

C43H41N8O12PS — CID 145444381

About [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate

[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate (PubChem CID 145444381) has the molecular formula C43H41N8O12PS and a molecular weight of 924.89 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate
• PubChem CID: 145444381
• Molecular Formula: C43H41N8O12PS
• Molecular Weight: 924.89 g/mol
• Exact Mass: 924.23
• IUPAC Name: [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate
• SMILES: COC1[C@@H](OC(=O)c2ccccc2)[C@@H](COP(=S)(OCCC#N)OC2C[C@H](n3cc(-c4ccccc4)c(=O)[nH]c3=O)O[C@@H]2CO)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21
• InChI: InChI=1S/C43H41N8O12PS/c1-57-36-35(62-42(55)28-16-9-4-10-17-28)32(61-41(36)51-25-47-34-37(45-24-46-38(34)51)48-39(53)27-14-7-3-8-15-27)23-59-64(65,58-19-11-18-44)63-30-20-33(60-31(30)22-52)50-21-29(40(54)49-43(50)56)26-12-5-2-6-13-26/h2-10,12-17,21,24-25,30-33,35-36,41,52H,11,19-20,22-23H2,1H3,(H,49,54,56)(H,45,46,48,53)/t30?,31-,32-,33-,35+,36?,41-,64?/m1/s1
• InChIKey: DRNAUEJZAMDUPF-AEJNLYHJSA-N
• XLogP: 4.27
• TPSA: 253.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.89
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate?

The IUPAC name of [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate (CID 145444381) is [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate.

What is the SMILES notation for [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate?

The canonical SMILES for [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate is COC1[C@@H](OC(=O)c2ccccc2)[C@@H](COP(=S)(OCCC#N)OC2C[C@H](n3cc(-c4ccccc4)c(=O)[nH]c3=O)O[C@@H]2CO)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21.

What is the InChIKey of [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate?

The InChIKey is DRNAUEJZAMDUPF-AEJNLYHJSA-N. The full InChI is InChI=1S/C43H41N8O12PS/c1-57-36-35(62-42(55)28-16-9-4-10-17-28)32(61-41(36)51-25-47-34-37(45-24-46-38(34)51)48-39(53)27-14-7-3-8-15-27)23-59-64(65,58-19-11-18-44)63-30-20-33(60-31(30)22-52)50-21-29(40(54)49-43(50)56)26-12-5-2-6-13-26/h2-10,12-17,21,24-25,30-33,35-36,41,52H,11,19-20,22-23H2,1H3,(H,49,54,56)(H,45,46,48,53)/t30?,31-,32-,33-,35+,36?,41-,64?/m1/s1.

What are the key properties of [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate?

[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate has a molecular weight of 924.89 g/mol, XLogP of 4.27, 17 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate is sourced from PubChem (CID 145444381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).