[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphinothioyl] 2,4,6-trimethylbenzoate

C46H52N5O8PS — CID 136741848

About [[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphinothioyl] 2,4,6-trimethylbenzoate

[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphinothioyl] 2,4,6-trimethylbenzoate (PubChem CID 136741848) has the molecular formula C46H52N5O8PS and a molecular weight of 865.99 g/mol. Its IUPAC name is [[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphinothioyl] 2,4,6-trimethylbenzoate.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphinothioyl] 2,4,6-trimethylbenzoate
• PubChem CID: 136741848
• Molecular Formula: C46H52N5O8PS
• Molecular Weight: 865.99 g/mol
• Exact Mass: 865.33
• IUPAC Name: [[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphinothioyl] 2,4,6-trimethylbenzoate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NCC(C)C)nc43)C[C@@H]2OP(C)(=S)OC(=O)c2c(C)cc(C)cc2C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C46H52N5O8PS/c1-28(2)25-47-45-49-42-41(43(52)50-45)48-27-51(42)39-24-37(58-60(8,61)59-44(53)40-30(4)22-29(3)23-31(40)5)38(57-39)26-56-46(32-12-10-9-11-13-32,33-14-18-35(54-6)19-15-33)34-16-20-36(55-7)21-17-34/h9-23,27-28,37-39H,24-26H2,1-8H3,(H2,47,49,50,52)/t37-,38+,39+,60?/m0/s1
• InChIKey: OLKKMCJODFMERH-YWDFTHBQSA-N
• XLogP: 8.61
• TPSA: 148.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.99
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphinothioyl] 2,4,6-trimethylbenzoate?

The IUPAC name of [[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphinothioyl] 2,4,6-trimethylbenzoate (CID 136741848) is [[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphinothioyl] 2,4,6-trimethylbenzoate.

What is the SMILES notation for [[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphinothioyl] 2,4,6-trimethylbenzoate?

The canonical SMILES for [[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphinothioyl] 2,4,6-trimethylbenzoate is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NCC(C)C)nc43)C[C@@H]2OP(C)(=S)OC(=O)c2c(C)cc(C)cc2C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphinothioyl] 2,4,6-trimethylbenzoate?

The InChIKey is OLKKMCJODFMERH-YWDFTHBQSA-N. The full InChI is InChI=1S/C46H52N5O8PS/c1-28(2)25-47-45-49-42-41(43(52)50-45)48-27-51(42)39-24-37(58-60(8,61)59-44(53)40-30(4)22-29(3)23-31(40)5)38(57-39)26-56-46(32-12-10-9-11-13-32,33-14-18-35(54-6)19-15-33)34-16-20-36(55-7)21-17-34/h9-23,27-28,37-39H,24-26H2,1-8H3,(H2,47,49,50,52)/t37-,38+,39+,60?/m0/s1.

What are the key properties of [[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphinothioyl] 2,4,6-trimethylbenzoate?

[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphinothioyl] 2,4,6-trimethylbenzoate has a molecular weight of 865.99 g/mol, XLogP of 8.61, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphinothioyl] 2,4,6-trimethylbenzoate is sourced from PubChem (CID 136741848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).