3-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]peroxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropanenitrile

C42H50N5O10P — CID 101443371

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

3-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]peroxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropanenitrile (PubChem CID 101443371) has the molecular formula C42H50N5O10P and a molecular weight of 815.86 g/mol. Its IUPAC name is 3-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]peroxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]peroxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropanenitrile
• PubChem CID: 101443371
• Molecular Formula: C42H50N5O10P
• Molecular Weight: 815.86 g/mol
• Exact Mass: 815.33
• IUPAC Name: 3-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]peroxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropanenitrile
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OCCC#N)[C@@H]2OOP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C42H50N5O10P/c1-29(2)47(30(3)4)58(54-27-11-24-44)57-56-38-36(55-40(39(38)52-26-10-23-43)46-25-22-37(48)45-41(46)49)28-53-42(31-12-8-7-9-13-31,32-14-18-34(50-5)19-15-32)33-16-20-35(51-6)21-17-33/h7-9,12-22,25,29-30,36,38-40H,10-11,26-28H2,1-6H3,(H,45,48,49)/t36-,38-,39-,40-,58?/m1/s1
• InChIKey: PYNKFNDXWKWSRD-OFLDISFHSA-N
• XLogP: 6.35
• TPSA: 179.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.86
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]peroxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropanenitrile?

The IUPAC name of 3-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]peroxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropanenitrile (CID 101443371) is 3-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]peroxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropanenitrile.

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

The canonical SMILES for 3-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]peroxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropanenitrile is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OCCC#N)[C@@H]2OOP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

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

The InChIKey is PYNKFNDXWKWSRD-OFLDISFHSA-N. The full InChI is InChI=1S/C42H50N5O10P/c1-29(2)47(30(3)4)58(54-27-11-24-44)57-56-38-36(55-40(39(38)52-26-10-23-43)46-25-22-37(48)45-41(46)49)28-53-42(31-12-8-7-9-13-31,32-14-18-34(50-5)19-15-32)33-16-20-35(51-6)21-17-33/h7-9,12-22,25,29-30,36,38-40H,10-11,26-28H2,1-6H3,(H,45,48,49)/t36-,38-,39-,40-,58?/m1/s1.

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

3-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]peroxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropanenitrile has a molecular weight of 815.86 g/mol, XLogP of 6.35, 21 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]peroxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropanenitrile is sourced from PubChem (CID 101443371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).