S-[3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl] benzenecarbothioate

C49H53N4O9PS — CID 15215846

About S-[3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl] benzenecarbothioate

S-[3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl] benzenecarbothioate (PubChem CID 15215846) has the molecular formula C49H53N4O9PS and a molecular weight of 905.02 g/mol. Its IUPAC name is S-[3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl] benzenecarbothioate.

Molecular Properties

• Compound Name: S-[3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl] benzenecarbothioate
• PubChem CID: 15215846
• Molecular Formula: C49H53N4O9PS
• Molecular Weight: 905.02 g/mol
• Exact Mass: 904.33
• IUPAC Name: S-[3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl] benzenecarbothioate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C#CCSC(=O)c4ccccc4)c(=O)[nH]c3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C49H53N4O9PS/c1-34(2)53(35(3)4)63(60-29-14-28-50)62-43-31-45(52-32-37(46(54)51-48(52)56)17-13-30-64-47(55)36-15-9-7-10-16-36)61-44(43)33-59-49(38-18-11-8-12-19-38,39-20-24-41(57-5)25-21-39)40-22-26-42(58-6)27-23-40/h7-12,15-16,18-27,32,34-35,43-45H,14,29-31,33H2,1-6H3,(H,51,54,56)/t43-,44+,45+,63?/m0/s1
• InChIKey: IMOHHZJFTBKALX-XMUNXLDTSA-N
• XLogP: 8.44
• TPSA: 154.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.02
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl] benzenecarbothioate?

The IUPAC name of S-[3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl] benzenecarbothioate (CID 15215846) is S-[3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl] benzenecarbothioate.

What is the SMILES notation for S-[3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl] benzenecarbothioate?

The canonical SMILES for S-[3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl] benzenecarbothioate is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C#CCSC(=O)c4ccccc4)c(=O)[nH]c3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of S-[3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl] benzenecarbothioate?

The InChIKey is IMOHHZJFTBKALX-XMUNXLDTSA-N. The full InChI is InChI=1S/C49H53N4O9PS/c1-34(2)53(35(3)4)63(60-29-14-28-50)62-43-31-45(52-32-37(46(54)51-48(52)56)17-13-30-64-47(55)36-15-9-7-10-16-36)61-44(43)33-59-49(38-18-11-8-12-19-38,39-20-24-41(57-5)25-21-39)40-22-26-42(58-6)27-23-40/h7-12,15-16,18-27,32,34-35,43-45H,14,29-31,33H2,1-6H3,(H,51,54,56)/t43-,44+,45+,63?/m0/s1.

What are the key properties of S-[3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl] benzenecarbothioate?

S-[3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl] benzenecarbothioate has a molecular weight of 905.02 g/mol, XLogP of 8.44, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for S-[3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl] benzenecarbothioate is sourced from PubChem (CID 15215846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).