3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]butylamino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C63H73N6O8P — CID 44613833

About 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]butylamino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]butylamino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 44613833) has the molecular formula C63H73N6O8P and a molecular weight of 1073.28 g/mol. Its IUPAC name is 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]butylamino]-2-oxopyrimidin-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-[4-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]butylamino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 44613833
• Molecular Formula: C63H73N6O8P
• Molecular Weight: 1073.28 g/mol
• Exact Mass: 1072.52
• IUPAC Name: 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]butylamino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: COc1ccc(C(NCCCCNc2ccn([C@H]3C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)O3)c(=O)n2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C63H73N6O8P/c1-46(2)69(47(3)4)78(75-43-19-39-64)77-57-44-60(76-58(57)45-74-63(51-24-15-10-16-25-51,52-28-34-55(72-6)35-29-52)53-30-36-56(73-7)37-31-53)68-42-38-59(67-61(68)70)65-40-17-18-41-66-62(48-20-11-8-12-21-48,49-22-13-9-14-23-49)50-26-32-54(71-5)33-27-50/h8-16,20-38,42,46-47,57-58,60,66H,17-19,40-41,43-45H2,1-7H3,(H,65,67,70)/t57-,58+,60+,78?/m0/s1
• InChIKey: FRWRCJNZNPPXTQ-BHOKCROLSA-N
• XLogP: 12.00
• TPSA: 150.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.28
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-[4-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]butylamino]-2-oxopyrimidin-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-[4-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]butylamino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 44613833) is 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]butylamino]-2-oxopyrimidin-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-[4-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]butylamino]-2-oxopyrimidin-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-[4-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]butylamino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(C(NCCCCNc2ccn([C@H]3C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)O3)c(=O)n2)(c2ccccc2)c2ccccc2)cc1.

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

The InChIKey is FRWRCJNZNPPXTQ-BHOKCROLSA-N. The full InChI is InChI=1S/C63H73N6O8P/c1-46(2)69(47(3)4)78(75-43-19-39-64)77-57-44-60(76-58(57)45-74-63(51-24-15-10-16-25-51,52-28-34-55(72-6)35-29-52)53-30-36-56(73-7)37-31-53)68-42-38-59(67-61(68)70)65-40-17-18-41-66-62(48-20-11-8-12-21-48,49-22-13-9-14-23-49)50-26-32-54(71-5)33-27-50/h8-16,20-38,42,46-47,57-58,60,66H,17-19,40-41,43-45H2,1-7H3,(H,65,67,70)/t57-,58+,60+,78?/m0/s1.

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

3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]butylamino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 1073.28 g/mol, XLogP of 12.00, 28 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]butylamino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 44613833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).