3-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-4-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C46H54F6N5O10P — CID 87355255

About 3-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-4-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-4-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 87355255) has the molecular formula C46H54F6N5O10P and a molecular weight of 981.92 g/mol. Its IUPAC name is 3-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-4-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-4-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 87355255
• Molecular Formula: C46H54F6N5O10P
• Molecular Weight: 981.92 g/mol
• Exact Mass: 981.35
• IUPAC Name: 3-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-4-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: COc1ccc(C(OC(C(C)=O)[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](OCOCC(C(F)(F)F)C(F)(F)F)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C46H54F6N5O10P/c1-28(2)57(29(3)4)68(64-25-11-23-53)67-40-39(65-42(56-24-22-37(54)55-43(56)59)41(40)63-27-62-26-36(45(47,48)49)46(50,51)52)38(30(5)58)66-44(31-12-9-8-10-13-31,32-14-18-34(60-6)19-15-32)33-16-20-35(61-7)21-17-33/h8-10,12-22,24,28-29,36,38-42H,11,25-27H2,1-7H3,(H2,54,55,59)/t38?,39-,40-,41-,42-,68?/m1/s1
• InChIKey: XXHAALTWHUEDFT-DITXWIDOSA-N
• XLogP: 8.47
• TPSA: 178.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.92
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-(4-amino-2-oxopyrimidin-1-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-4-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-4-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 87355255) is 3-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-4-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-4-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-4-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(C(OC(C(C)=O)[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](OCOCC(C(F)(F)F)C(F)(F)F)[C@@H]2OP(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-(4-amino-2-oxopyrimidin-1-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-4-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is XXHAALTWHUEDFT-DITXWIDOSA-N. The full InChI is InChI=1S/C46H54F6N5O10P/c1-28(2)57(29(3)4)68(64-25-11-23-53)67-40-39(65-42(56-24-22-37(54)55-43(56)59)41(40)63-27-62-26-36(45(47,48)49)46(50,51)52)38(30(5)58)66-44(31-12-9-8-10-13-31,32-14-18-34(60-6)19-15-32)33-16-20-35(61-7)21-17-33/h8-10,12-22,24,28-29,36,38-42H,11,25-27H2,1-7H3,(H2,54,55,59)/t38?,39-,40-,41-,42-,68?/m1/s1.

What are the key properties of 3-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-4-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-4-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 981.92 g/mol, XLogP of 8.47, 23 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-4-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 87355255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).