3-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]oxymethyl]-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C56H96N5O7P — CID 166470314

About 3-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]oxymethyl]-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]oxymethyl]-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 166470314) has the molecular formula C56H96N5O7P and a molecular weight of 982.39 g/mol. Its IUPAC name is 3-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]oxymethyl]-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]oxymethyl]-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 166470314
• Molecular Formula: C56H96N5O7P
• Molecular Weight: 982.39 g/mol
• Exact Mass: 981.70
• IUPAC Name: 3-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]oxymethyl]-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)=NOC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(OC)C1OP(OCCC#N)N(C(C)C)C(C)C
• InChI: InChI=1S/C56H96N5O7P/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41-50(42-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)59-65-47-51-53(68-69(66-46-40-44-57)61(48(3)4)49(5)6)54(64-7)55(67-51)60-45-43-52(62)58-56(60)63/h16-19,22-25,43,45,48-49,51,53-55H,8-15,20-21,26-42,46-47H2,1-7H3,(H,58,62,63)/b18-16-,19-17-,24-22-,25-23-/t51-,53?,54?,55-,69?/m1/s1
• InChIKey: AWKMIIIJQWIEBW-IITFABKXSA-N
• XLogP: 14.89
• TPSA: 140.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 43
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.39
LogP ≤ 5	14.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]oxymethyl]-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]oxymethyl]-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 166470314) is 3-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]oxymethyl]-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]oxymethyl]-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]oxymethyl]-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)=NOC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(OC)C1OP(OCCC#N)N(C(C)C)C(C)C.

What is the InChIKey of 3-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]oxymethyl]-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is AWKMIIIJQWIEBW-IITFABKXSA-N. The full InChI is InChI=1S/C56H96N5O7P/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41-50(42-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)59-65-47-51-53(68-69(66-46-40-44-57)61(48(3)4)49(5)6)54(64-7)55(67-51)60-45-43-52(62)58-56(60)63/h16-19,22-25,43,45,48-49,51,53-55H,8-15,20-21,26-42,46-47H2,1-7H3,(H,58,62,63)/b18-16-,19-17-,24-22-,25-23-/t51-,53?,54?,55-,69?/m1/s1.

What are the key properties of 3-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]oxymethyl]-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]oxymethyl]-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 982.39 g/mol, XLogP of 14.89, 43 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]oxymethyl]-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 166470314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).