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

C54H59N4O10PS2 — CID 174023239

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

S-[2-[[(2R,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate (PubChem CID 174023239) has the molecular formula C54H59N4O10PS2 and a molecular weight of 1019.19 g/mol. Its IUPAC name is S-[2-[[(2R,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate.

Molecular Properties

• Compound Name: S-[2-[[(2R,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate
• PubChem CID: 174023239
• Molecular Formula: C54H59N4O10PS2
• Molecular Weight: 1019.19 g/mol
• Exact Mass: 1018.34
• IUPAC Name: S-[2-[[(2R,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate
• SMILES: COCCOC1C(OP(SCCSC(=O)c2ccccc2)N2CCCC2)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1cc(C)c(NC(=O)c2ccccc2)nc1=O
• InChI: InChI=1S/C54H59N4O10PS2/c1-38-36-58(53(61)56-49(38)55-50(59)39-16-8-5-9-17-39)51-48(65-33-32-62-2)47(68-69(57-30-14-15-31-57)71-35-34-70-52(60)40-18-10-6-11-19-40)46(67-51)37-66-54(41-20-12-7-13-21-41,42-22-26-44(63-3)27-23-42)43-24-28-45(64-4)29-25-43/h5-13,16-29,36,46-48,51H,14-15,30-35,37H2,1-4H3,(H,55,56,59,61)/t46-,47?,48?,51-,69?/m1/s1
• InChIKey: JHTAVHWNDBSHFT-GNNIMNRLSA-N
• XLogP: 9.77
• TPSA: 148.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.19
LogP ≤ 5	9.77
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-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate?

The IUPAC name of S-[2-[[(2R,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate (CID 174023239) is S-[2-[[(2R,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate.

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

The canonical SMILES for S-[2-[[(2R,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate is COCCOC1C(OP(SCCSC(=O)c2ccccc2)N2CCCC2)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1cc(C)c(NC(=O)c2ccccc2)nc1=O.

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

The InChIKey is JHTAVHWNDBSHFT-GNNIMNRLSA-N. The full InChI is InChI=1S/C54H59N4O10PS2/c1-38-36-58(53(61)56-49(38)55-50(59)39-16-8-5-9-17-39)51-48(65-33-32-62-2)47(68-69(57-30-14-15-31-57)71-35-34-70-52(60)40-18-10-6-11-19-40)46(67-51)37-66-54(41-20-12-7-13-21-41,42-22-26-44(63-3)27-23-42)43-24-28-45(64-4)29-25-43/h5-13,16-29,36,46-48,51H,14-15,30-35,37H2,1-4H3,(H,55,56,59,61)/t46-,47?,48?,51-,69?/m1/s1.

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

S-[2-[[(2R,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate has a molecular weight of 1019.19 g/mol, XLogP of 9.77, 23 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-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate is sourced from PubChem (CID 174023239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).