S-[2-[[(1R,3R,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate

C48H52N7O8PS2 — CID 157282975

About S-[2-[[(1R,3R,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate

S-[2-[[(1R,3R,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate (PubChem CID 157282975) has the molecular formula C48H52N7O8PS2 and a molecular weight of 950.09 g/mol. Its IUPAC name is S-[2-[[(1R,3R,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate.

Molecular Properties

• Compound Name: S-[2-[[(1R,3R,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate
• PubChem CID: 157282975
• Molecular Formula: C48H52N7O8PS2
• Molecular Weight: 950.09 g/mol
• Exact Mass: 949.31
• IUPAC Name: S-[2-[[(1R,3R,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate
• SMILES: COc1ccc(C(OC[C@@]23COC([C@H](n4cnc5c(=O)[nH]c(N=CN(C)C)nc54)O2)[C@H]3OP(SCCSC(=O)c2ccccc2)N2CCCC2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C48H52N7O8PS2/c1-53(2)31-50-46-51-42-39(43(56)52-46)49-32-55(42)44-40-41(63-64(54-25-11-12-26-54)66-28-27-65-45(57)33-13-7-5-8-14-33)47(62-44,29-60-40)30-61-48(34-15-9-6-10-16-34,35-17-21-37(58-3)22-18-35)36-19-23-38(59-4)24-20-36/h5-10,13-24,31-32,40-41,44H,11-12,25-30H2,1-4H3,(H,51,52,56)/t40?,41-,44-,47-,64?/m1/s1
• InChIKey: GFEXCOXPMQLKOY-QJRUBBANSA-N
• XLogP: 8.05
• TPSA: 154.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.09
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(1R,3R,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate?

The IUPAC name of S-[2-[[(1R,3R,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate (CID 157282975) is S-[2-[[(1R,3R,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate.

What is the SMILES notation for S-[2-[[(1R,3R,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate?

The canonical SMILES for S-[2-[[(1R,3R,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate is COc1ccc(C(OC[C@@]23COC([C@H](n4cnc5c(=O)[nH]c(N=CN(C)C)nc54)O2)[C@H]3OP(SCCSC(=O)c2ccccc2)N2CCCC2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of S-[2-[[(1R,3R,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate?

The InChIKey is GFEXCOXPMQLKOY-QJRUBBANSA-N. The full InChI is InChI=1S/C48H52N7O8PS2/c1-53(2)31-50-46-51-42-39(43(56)52-46)49-32-55(42)44-40-41(63-64(54-25-11-12-26-54)66-28-27-65-45(57)33-13-7-5-8-14-33)47(62-44,29-60-40)30-61-48(34-15-9-6-10-16-34,35-17-21-37(58-3)22-18-35)36-19-23-38(59-4)24-20-36/h5-10,13-24,31-32,40-41,44H,11-12,25-30H2,1-4H3,(H,51,52,56)/t40?,41-,44-,47-,64?/m1/s1.

What are the key properties of S-[2-[[(1R,3R,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate?

S-[2-[[(1R,3R,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate has a molecular weight of 950.09 g/mol, XLogP of 8.05, 19 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(1R,3R,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate is sourced from PubChem (CID 157282975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).