3-[[(2R,5R,7R,8S)-5-[[1,2-bis(4-methoxyphenyl)-1-phenylethoxy]methyl]-2-methyl-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxabicyclo[3.2.1]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C45H57N4O8P — CID 25019399

About 3-[[(2R,5R,7R,8S)-5-[[1,2-bis(4-methoxyphenyl)-1-phenylethoxy]methyl]-2-methyl-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxabicyclo[3.2.1]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2R,5R,7R,8S)-5-[[1,2-bis(4-methoxyphenyl)-1-phenylethoxy]methyl]-2-methyl-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxabicyclo[3.2.1]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 25019399) has the molecular formula C45H57N4O8P and a molecular weight of 812.95 g/mol. Its IUPAC name is 3-[[(2R,5R,7R,8S)-5-[[1,2-bis(4-methoxyphenyl)-1-phenylethoxy]methyl]-2-methyl-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxabicyclo[3.2.1]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(2R,5R,7R,8S)-5-[[1,2-bis(4-methoxyphenyl)-1-phenylethoxy]methyl]-2-methyl-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxabicyclo[3.2.1]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 25019399
• Molecular Formula: C45H57N4O8P
• Molecular Weight: 812.95 g/mol
• Exact Mass: 812.39
• IUPAC Name: 3-[[(2R,5R,7R,8S)-5-[[1,2-bis(4-methoxyphenyl)-1-phenylethoxy]methyl]-2-methyl-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxabicyclo[3.2.1]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: COc1ccc(CC(OC[C@@]23CCC(C)C([C@H](n4cc(C)c(=O)[nH]c4=O)O2)[C@@H]3OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C45H57N4O8P/c1-30(2)49(31(3)4)58(55-26-12-25-46)57-40-39-32(5)23-24-44(40,56-42(39)48-28-33(6)41(50)47-43(48)51)29-54-45(35-13-10-9-11-14-35,36-17-21-38(53-8)22-18-36)27-34-15-19-37(52-7)20-16-34/h9-11,13-22,28,30-32,39-40,42H,12,23-24,26-27,29H2,1-8H3,(H,47,50,51)/t32?,39?,40-,42+,44+,45?,58?/m0/s1
• InChIKey: QQZZAORUYSATKD-RKMBBMQQSA-N
• XLogP: 8.04
• TPSA: 137.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.95
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,5R,7R,8S)-5-[[1,2-bis(4-methoxyphenyl)-1-phenylethoxy]methyl]-2-methyl-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxabicyclo[3.2.1]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[(2R,5R,7R,8S)-5-[[1,2-bis(4-methoxyphenyl)-1-phenylethoxy]methyl]-2-methyl-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxabicyclo[3.2.1]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 25019399) is 3-[[(2R,5R,7R,8S)-5-[[1,2-bis(4-methoxyphenyl)-1-phenylethoxy]methyl]-2-methyl-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxabicyclo[3.2.1]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[(2R,5R,7R,8S)-5-[[1,2-bis(4-methoxyphenyl)-1-phenylethoxy]methyl]-2-methyl-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxabicyclo[3.2.1]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[(2R,5R,7R,8S)-5-[[1,2-bis(4-methoxyphenyl)-1-phenylethoxy]methyl]-2-methyl-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxabicyclo[3.2.1]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(CC(OC[C@@]23CCC(C)C([C@H](n4cc(C)c(=O)[nH]c4=O)O2)[C@@H]3OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[[(2R,5R,7R,8S)-5-[[1,2-bis(4-methoxyphenyl)-1-phenylethoxy]methyl]-2-methyl-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxabicyclo[3.2.1]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is QQZZAORUYSATKD-RKMBBMQQSA-N. The full InChI is InChI=1S/C45H57N4O8P/c1-30(2)49(31(3)4)58(55-26-12-25-46)57-40-39-32(5)23-24-44(40,56-42(39)48-28-33(6)41(50)47-43(48)51)29-54-45(35-13-10-9-11-14-35,36-17-21-38(53-8)22-18-36)27-34-15-19-37(52-7)20-16-34/h9-11,13-22,28,30-32,39-40,42H,12,23-24,26-27,29H2,1-8H3,(H,47,50,51)/t32?,39?,40-,42+,44+,45?,58?/m0/s1.

What are the key properties of 3-[[(2R,5R,7R,8S)-5-[[1,2-bis(4-methoxyphenyl)-1-phenylethoxy]methyl]-2-methyl-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxabicyclo[3.2.1]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[[(2R,5R,7R,8S)-5-[[1,2-bis(4-methoxyphenyl)-1-phenylethoxy]methyl]-2-methyl-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxabicyclo[3.2.1]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 812.95 g/mol, XLogP of 8.04, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,5R,7R,8S)-5-[[1,2-bis(4-methoxyphenyl)-1-phenylethoxy]methyl]-2-methyl-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxabicyclo[3.2.1]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 25019399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).