3-[[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile

C40H49N4O9P — CID 155649573

About 3-[[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile

3-[[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile (PubChem CID 155649573) has the molecular formula C40H49N4O9P and a molecular weight of 760.83 g/mol. Its IUPAC name is 3-[[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile
• PubChem CID: 155649573
• Molecular Formula: C40H49N4O9P
• Molecular Weight: 760.83 g/mol
• Exact Mass: 760.32
• IUPAC Name: 3-[[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile
• SMILES: COc1ccc(C(OC[C@H]2O[C@](n3cc(C)c(=O)[nH]c3=O)(P(=O)(OCCC#N)N(C(C)C)C(C)C)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C40H49N4O9P/c1-27(2)44(28(3)4)54(48,52-23-11-22-41)39(43-25-29(5)37(46)42-38(43)47)24-35(45)36(53-39)26-51-40(30-12-9-8-10-13-30,31-14-18-33(49-6)19-15-31)32-16-20-34(50-7)21-17-32/h8-10,12-21,25,27-28,35-36,45H,11,23-24,26H2,1-7H3,(H,42,46,47)/t35-,36+,39-,54?/m0/s1
• InChIKey: MRYITPRPLSNMSV-KXOCSNKASA-N
• XLogP: 5.87
• TPSA: 165.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.83
LogP ≤ 5	5.87
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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile (CID 155649573) is 3-[[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile.

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

The canonical SMILES for 3-[[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile is COc1ccc(C(OC[C@H]2O[C@](n3cc(C)c(=O)[nH]c3=O)(P(=O)(OCCC#N)N(C(C)C)C(C)C)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

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

The InChIKey is MRYITPRPLSNMSV-KXOCSNKASA-N. The full InChI is InChI=1S/C40H49N4O9P/c1-27(2)44(28(3)4)54(48,52-23-11-22-41)39(43-25-29(5)37(46)42-38(43)47)24-35(45)36(53-39)26-51-40(30-12-9-8-10-13-30,31-14-18-33(49-6)19-15-31)32-16-20-34(50-7)21-17-32/h8-10,12-21,25,27-28,35-36,45H,11,23-24,26H2,1-7H3,(H,42,46,47)/t35-,36+,39-,54?/m0/s1.

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

3-[[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile has a molecular weight of 760.83 g/mol, XLogP of 5.87, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile is sourced from PubChem (CID 155649573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).