S-[2-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-2,5-dihydrofuran-3-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate

C47H53N4O9PS2 — CID 142608828

About S-[2-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-2,5-dihydrofuran-3-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate

S-[2-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-2,5-dihydrofuran-3-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate (PubChem CID 142608828) has the molecular formula C47H53N4O9PS2 and a molecular weight of 913.07 g/mol. Its IUPAC name is S-[2-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-2,5-dihydrofuran-3-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate.

Molecular Properties

• Compound Name: S-[2-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-2,5-dihydrofuran-3-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate
• PubChem CID: 142608828
• Molecular Formula: C47H53N4O9PS2
• Molecular Weight: 913.07 g/mol
• Exact Mass: 912.30
• IUPAC Name: S-[2-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-2,5-dihydrofuran-3-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate
• SMILES: COCCOC1=C(OP(SCCSC(=O)c2ccccc2)N2CCCC2)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1cc(C)c(N)nc1=O
• InChI: InChI=1S/C47H53N4O9PS2/c1-33-31-51(46(53)49-43(33)48)44-42(57-28-27-54-2)41(60-61(50-25-11-12-26-50)63-30-29-62-45(52)34-13-7-5-8-14-34)40(59-44)32-58-47(35-15-9-6-10-16-35,36-17-21-38(55-3)22-18-36)37-19-23-39(56-4)24-20-37/h5-10,13-24,31,40,44H,11-12,25-30,32H2,1-4H3,(H2,48,49,53)/t40-,44-,61?/m1/s1
• InChIKey: PCYZUJSPZDYENX-TWYPWLMUSA-N
• XLogP: 8.58
• TPSA: 145.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.07
LogP ≤ 5	8.58
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-2,5-dihydrofuran-3-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate?

The IUPAC name of S-[2-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-2,5-dihydrofuran-3-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate (CID 142608828) is S-[2-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-2,5-dihydrofuran-3-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate.

What is the SMILES notation for S-[2-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-2,5-dihydrofuran-3-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate?

The canonical SMILES for S-[2-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-2,5-dihydrofuran-3-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate is COCCOC1=C(OP(SCCSC(=O)c2ccccc2)N2CCCC2)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1cc(C)c(N)nc1=O.

What is the InChIKey of S-[2-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-2,5-dihydrofuran-3-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate?

The InChIKey is PCYZUJSPZDYENX-TWYPWLMUSA-N. The full InChI is InChI=1S/C47H53N4O9PS2/c1-33-31-51(46(53)49-43(33)48)44-42(57-28-27-54-2)41(60-61(50-25-11-12-26-50)63-30-29-62-45(52)34-13-7-5-8-14-34)40(59-44)32-58-47(35-15-9-6-10-16-35,36-17-21-38(55-3)22-18-36)37-19-23-39(56-4)24-20-37/h5-10,13-24,31,40,44H,11-12,25-30,32H2,1-4H3,(H2,48,49,53)/t40-,44-,61?/m1/s1.

What are the key properties of S-[2-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-2,5-dihydrofuran-3-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate?

S-[2-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-2,5-dihydrofuran-3-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate has a molecular weight of 913.07 g/mol, XLogP of 8.58, 21 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-2,5-dihydrofuran-3-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate is sourced from PubChem (CID 142608828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).