3-[[(1R,3R,4R,5S,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxy-5,6-dimethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C44H55N4O9P — CID 25186318

About 3-[[(1R,3R,4R,5S,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxy-5,6-dimethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(1R,3R,4R,5S,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxy-5,6-dimethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 25186318) has the molecular formula C44H55N4O9P and a molecular weight of 814.92 g/mol. Its IUPAC name is 3-[[(1R,3R,4R,5S,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxy-5,6-dimethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(1R,3R,4R,5S,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxy-5,6-dimethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 25186318
• Molecular Formula: C44H55N4O9P
• Molecular Weight: 814.92 g/mol
• Exact Mass: 814.37
• IUPAC Name: 3-[[(1R,3R,4R,5S,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxy-5,6-dimethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: COc1ccc(C(OC[C@]23O[C@@H](n4cc(C)c(=O)[nH]c4=O)[C@H]([C@H](C)[C@]2(C)O)[C@@H]3OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C44H55N4O9P/c1-28(2)48(29(3)4)58(55-25-13-24-45)57-38-37-31(6)42(7,51)43(38,56-40(37)47-26-30(5)39(49)46-41(47)50)27-54-44(32-14-11-10-12-15-32,33-16-20-35(52-8)21-17-33)34-18-22-36(53-9)23-19-34/h10-12,14-23,26,28-29,31,37-38,40,51H,13,25,27H2,1-9H3,(H,46,49,50)/t31-,37+,38-,40+,42-,43+,58?/m0/s1
• InChIKey: GAGAYSZVXVUKPN-IMTIFRFKSA-N
• XLogP: 6.82
• TPSA: 157.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.92
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,3R,4R,5S,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxy-5,6-dimethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[(1R,3R,4R,5S,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxy-5,6-dimethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 25186318) is 3-[[(1R,3R,4R,5S,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxy-5,6-dimethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[(1R,3R,4R,5S,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxy-5,6-dimethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[(1R,3R,4R,5S,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxy-5,6-dimethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(C(OC[C@]23O[C@@H](n4cc(C)c(=O)[nH]c4=O)[C@H]([C@H](C)[C@]2(C)O)[C@@H]3OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[[(1R,3R,4R,5S,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxy-5,6-dimethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is GAGAYSZVXVUKPN-IMTIFRFKSA-N. The full InChI is InChI=1S/C44H55N4O9P/c1-28(2)48(29(3)4)58(55-25-13-24-45)57-38-37-31(6)42(7,51)43(38,56-40(37)47-26-30(5)39(49)46-41(47)50)27-54-44(32-14-11-10-12-15-32,33-16-20-35(52-8)21-17-33)34-18-22-36(53-9)23-19-34/h10-12,14-23,26,28-29,31,37-38,40,51H,13,25,27H2,1-9H3,(H,46,49,50)/t31-,37+,38-,40+,42-,43+,58?/m0/s1.

What are the key properties of 3-[[(1R,3R,4R,5S,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxy-5,6-dimethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[[(1R,3R,4R,5S,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxy-5,6-dimethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 814.92 g/mol, XLogP of 6.82, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R,3R,4R,5S,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxy-5,6-dimethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 25186318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).