5-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,2-dimethylpentanethioic S-acid

C44H58N3O9PS — CID 87690824

About 5-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,2-dimethylpentanethioic S-acid

5-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,2-dimethylpentanethioic S-acid (PubChem CID 87690824) has the molecular formula C44H58N3O9PS and a molecular weight of 836.00 g/mol. Its IUPAC name is 5-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,2-dimethylpentanethioic S-acid.

Molecular Properties

• Compound Name: 5-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,2-dimethylpentanethioic S-acid
• PubChem CID: 87690824
• Molecular Formula: C44H58N3O9PS
• Molecular Weight: 836.00 g/mol
• Exact Mass: 835.36
• IUPAC Name: 5-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,2-dimethylpentanethioic S-acid
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OP(OCCCC(C)(C)C(=O)S)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C44H58N3O9PS/c1-29(2)47(30(3)4)57(54-25-13-24-43(6,7)41(49)58)56-37-26-39(46-27-31(5)40(48)45-42(46)50)55-38(37)28-53-44(32-14-11-10-12-15-32,33-16-20-35(51-8)21-17-33)34-18-22-36(52-9)23-19-34/h10-12,14-23,27,29-30,37-39H,13,24-26,28H2,1-9H3,(H,49,58)(H,45,48,50)/t37-,38-,39-,57?/m1/s1
• InChIKey: IVMVQFUUEYAOMV-NYVVLYBJSA-N
• XLogP: 8.17
• TPSA: 130.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.00
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,2-dimethylpentanethioic S-acid?

The IUPAC name of 5-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,2-dimethylpentanethioic S-acid (CID 87690824) is 5-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,2-dimethylpentanethioic S-acid.

What is the SMILES notation for 5-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,2-dimethylpentanethioic S-acid?

The canonical SMILES for 5-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,2-dimethylpentanethioic S-acid is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OP(OCCCC(C)(C)C(=O)S)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 5-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,2-dimethylpentanethioic S-acid?

The InChIKey is IVMVQFUUEYAOMV-NYVVLYBJSA-N. The full InChI is InChI=1S/C44H58N3O9PS/c1-29(2)47(30(3)4)57(54-25-13-24-43(6,7)41(49)58)56-37-26-39(46-27-31(5)40(48)45-42(46)50)55-38(37)28-53-44(32-14-11-10-12-15-32,33-16-20-35(51-8)21-17-33)34-18-22-36(52-9)23-19-34/h10-12,14-23,27,29-30,37-39H,13,24-26,28H2,1-9H3,(H,49,58)(H,45,48,50)/t37-,38-,39-,57?/m1/s1.

What are the key properties of 5-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,2-dimethylpentanethioic S-acid?

5-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,2-dimethylpentanethioic S-acid has a molecular weight of 836.00 g/mol, XLogP of 8.17, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,2-dimethylpentanethioic S-acid is sourced from PubChem (CID 87690824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).