3-[[(2R,3R,4R,5R)-2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hexadecoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C56H81N4O9P — CID 170347688

About 3-[[(2R,3R,4R,5R)-2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hexadecoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2R,3R,4R,5R)-2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hexadecoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 170347688) has the molecular formula C56H81N4O9P and a molecular weight of 985.26 g/mol. Its IUPAC name is 3-[[(2R,3R,4R,5R)-2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hexadecoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(2R,3R,4R,5R)-2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hexadecoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 170347688
• Molecular Formula: C56H81N4O9P
• Molecular Weight: 985.26 g/mol
• Exact Mass: 984.57
• IUPAC Name: 3-[[(2R,3R,4R,5R)-2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hexadecoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: CCCCCCCCCCCCCCCCO[C@@H]1[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](CCOC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C56H81N4O9P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-24-40-65-53-52(69-70(67-41-25-38-57)60(43(2)3)44(4)5)50(68-54(53)59-39-36-51(61)58-55(59)62)37-42-66-56(45-26-22-21-23-27-45,46-28-32-48(63-6)33-29-46)47-30-34-49(64-7)35-31-47/h21-23,26-36,39,43-44,50,52-54H,8-20,24-25,37,40-42H2,1-7H3,(H,58,61,62)/t50-,52-,53-,54-,70?/m1/s1
• InChIKey: BOZJVQUNFZHLCI-ZESKSYMGSA-N
• XLogP: 12.38
• TPSA: 146.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 34
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.26
LogP ≤ 5	12.38
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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3R,4R,5R)-2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hexadecoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[(2R,3R,4R,5R)-2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hexadecoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 170347688) is 3-[[(2R,3R,4R,5R)-2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hexadecoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

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

The canonical SMILES for 3-[[(2R,3R,4R,5R)-2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hexadecoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is CCCCCCCCCCCCCCCCO[C@@H]1[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](CCOC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1ccc(=O)[nH]c1=O.

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

The InChIKey is BOZJVQUNFZHLCI-ZESKSYMGSA-N. The full InChI is InChI=1S/C56H81N4O9P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-24-40-65-53-52(69-70(67-41-25-38-57)60(43(2)3)44(4)5)50(68-54(53)59-39-36-51(61)58-55(59)62)37-42-66-56(45-26-22-21-23-27-45,46-28-32-48(63-6)33-29-46)47-30-34-49(64-7)35-31-47/h21-23,26-36,39,43-44,50,52-54H,8-20,24-25,37,40-42H2,1-7H3,(H,58,61,62)/t50-,52-,53-,54-,70?/m1/s1.

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

3-[[(2R,3R,4R,5R)-2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hexadecoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 985.26 g/mol, XLogP of 12.38, 34 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3R,4R,5R)-2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hexadecoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 170347688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).