3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2-oxo-4-(pyren-1-ylmethylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C57H60N5O7P — CID 165366523

About 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2-oxo-4-(pyren-1-ylmethylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2-oxo-4-(pyren-1-ylmethylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 165366523) has the molecular formula C57H60N5O7P and a molecular weight of 958.11 g/mol. Its IUPAC name is 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2-oxo-4-(pyren-1-ylmethylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2-oxo-4-(pyren-1-ylmethylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 165366523
• Molecular Formula: C57H60N5O7P
• Molecular Weight: 958.11 g/mol
• Exact Mass: 957.42
• IUPAC Name: 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2-oxo-4-(pyren-1-ylmethylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(NCc4ccc5ccc6cccc7ccc4c5c67)nc3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C57H60N5O7P/c1-37(2)62(38(3)4)70(67-32-12-31-58)69-50-33-52(61-35-39(5)55(60-56(61)63)59-34-43-20-19-42-18-17-40-13-11-14-41-21-30-49(43)54(42)53(40)41)68-51(50)36-66-57(44-15-9-8-10-16-44,45-22-26-47(64-6)27-23-45)46-24-28-48(65-7)29-25-46/h8-11,13-30,35,37-38,50-52H,12,32-34,36H2,1-7H3,(H,59,60,63)/t50-,51+,52+,70?/m0/s1
• InChIKey: DLJRMAKITBSPEZ-UTNLAKSGSA-N
• XLogP: 12.04
• TPSA: 129.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.11
LogP ≤ 5	12.04
H-Bond Donors ≤ 5	1
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2-oxo-4-(pyren-1-ylmethylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2-oxo-4-(pyren-1-ylmethylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 165366523) is 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2-oxo-4-(pyren-1-ylmethylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2-oxo-4-(pyren-1-ylmethylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2-oxo-4-(pyren-1-ylmethylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(NCc4ccc5ccc6cccc7ccc4c5c67)nc3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2-oxo-4-(pyren-1-ylmethylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is DLJRMAKITBSPEZ-UTNLAKSGSA-N. The full InChI is InChI=1S/C57H60N5O7P/c1-37(2)62(38(3)4)70(67-32-12-31-58)69-50-33-52(61-35-39(5)55(60-56(61)63)59-34-43-20-19-42-18-17-40-13-11-14-41-21-30-49(43)54(42)53(40)41)68-51(50)36-66-57(44-15-9-8-10-16-44,45-22-26-47(64-6)27-23-45)46-24-28-48(65-7)29-25-46/h8-11,13-30,35,37-38,50-52H,12,32-34,36H2,1-7H3,(H,59,60,63)/t50-,51+,52+,70?/m0/s1.

What are the key properties of 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2-oxo-4-(pyren-1-ylmethylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2-oxo-4-(pyren-1-ylmethylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 958.11 g/mol, XLogP of 12.04, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2-oxo-4-(pyren-1-ylmethylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 165366523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).