(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[[(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl-methylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide

C43H61N8O7P — CID 140617012

About (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[[(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl-methylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide

(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[[(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl-methylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide (PubChem CID 140617012) has the molecular formula C43H61N8O7P and a molecular weight of 832.98 g/mol. Its IUPAC name is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[[(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl-methylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

• Compound Name: (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[[(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl-methylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
• PubChem CID: 140617012
• Molecular Formula: C43H61N8O7P
• Molecular Weight: 832.98 g/mol
• Exact Mass: 832.44
• IUPAC Name: (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[[(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl-methylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCN(C)CCNP(=O)(OC[C@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccccc1
• InChI: InChI=1S/C43H61N8O7P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-40(52)45-29-31-50(3)32-30-46-59(55,58-37-26-23-22-24-27-37)56-35-39-38(48-49-44)33-41(57-39)51-34-36(2)42(53)47-43(51)54/h5-6,8-9,11-12,14-15,17-18,20-24,26-27,34,38-39,41H,4,7,10,13,16,19,25,28-33,35H2,1-3H3,(H,45,52)(H,46,55)(H,47,53,54)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t38-,39+,41-,59?/m0/s1
• InChIKey: VDOANRKSGMGTTA-UACPOSQLSA-N
• XLogP: 8.13
• TPSA: 192.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.98
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[[(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl-methylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?

The IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[[(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl-methylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide (CID 140617012) is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[[(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl-methylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide.

What is the SMILES notation for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[[(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl-methylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?

The canonical SMILES for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[[(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl-methylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCN(C)CCNP(=O)(OC[C@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccccc1.

What is the InChIKey of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[[(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl-methylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?

The InChIKey is VDOANRKSGMGTTA-UACPOSQLSA-N. The full InChI is InChI=1S/C43H61N8O7P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-40(52)45-29-31-50(3)32-30-46-59(55,58-37-26-23-22-24-27-37)56-35-39-38(48-49-44)33-41(57-39)51-34-36(2)42(53)47-43(51)54/h5-6,8-9,11-12,14-15,17-18,20-24,26-27,34,38-39,41H,4,7,10,13,16,19,25,28-33,35H2,1-3H3,(H,45,52)(H,46,55)(H,47,53,54)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t38-,39+,41-,59?/m0/s1.

What are the key properties of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[[(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl-methylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?

(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[[(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl-methylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 832.98 g/mol, XLogP of 8.13, 28 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[[(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl-methylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 140617012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).