3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(6-pyridin-2-yl-2-pyridinyl)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C49H53N6O7P — CID 101453356

About 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(6-pyridin-2-yl-2-pyridinyl)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-[2-oxo-4-(6-pyridin-2-yl-2-pyridinyl)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 101453356) has the molecular formula C49H53N6O7P and a molecular weight of 868.97 g/mol. Its IUPAC name is 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(6-pyridin-2-yl-2-pyridinyl)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-[2-oxo-4-(6-pyridin-2-yl-2-pyridinyl)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 101453356
• Molecular Formula: C49H53N6O7P
• Molecular Weight: 868.97 g/mol
• Exact Mass: 868.37
• IUPAC Name: 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(6-pyridin-2-yl-2-pyridinyl)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(-c4cccc(-c5ccccn5)n4)nc3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C49H53N6O7P/c1-34(2)55(35(3)4)63(60-31-13-28-50)62-45-32-47(54-30-27-44(53-48(54)56)43-18-12-17-42(52-43)41-16-10-11-29-51-41)61-46(45)33-59-49(36-14-8-7-9-15-36,37-19-23-39(57-5)24-20-37)38-21-25-40(58-6)26-22-38/h7-12,14-27,29-30,34-35,45-47H,13,31-33H2,1-6H3/t45-,46+,47+,63?/m0/s1
• InChIKey: LPAMUZMGDGNRDW-KSJPBEHZSA-N
• XLogP: 9.34
• TPSA: 143.08 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.97
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(6-pyridin-2-yl-2-pyridinyl)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-[2-oxo-4-(6-pyridin-2-yl-2-pyridinyl)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 101453356) is 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(6-pyridin-2-yl-2-pyridinyl)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-[2-oxo-4-(6-pyridin-2-yl-2-pyridinyl)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-[2-oxo-4-(6-pyridin-2-yl-2-pyridinyl)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(-c4cccc(-c5ccccn5)n4)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-[2-oxo-4-(6-pyridin-2-yl-2-pyridinyl)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is LPAMUZMGDGNRDW-KSJPBEHZSA-N. The full InChI is InChI=1S/C49H53N6O7P/c1-34(2)55(35(3)4)63(60-31-13-28-50)62-45-32-47(54-30-27-44(53-48(54)56)43-18-12-17-42(52-43)41-16-10-11-29-51-41)61-46(45)33-59-49(36-14-8-7-9-15-36,37-19-23-39(57-5)24-20-37)38-21-25-40(58-6)26-22-38/h7-12,14-27,29-30,34-35,45-47H,13,31-33H2,1-6H3/t45-,46+,47+,63?/m0/s1.

What are the key properties of 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(6-pyridin-2-yl-2-pyridinyl)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-[2-oxo-4-(6-pyridin-2-yl-2-pyridinyl)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 868.97 g/mol, XLogP of 9.34, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(6-pyridin-2-yl-2-pyridinyl)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 101453356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).