(4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide

C41H56FN4O7P — CID 147781788

About (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide

(4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide (PubChem CID 147781788) has the molecular formula C41H56FN4O7P and a molecular weight of 766.89 g/mol. Its IUPAC name is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

• Compound Name: (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide
• PubChem CID: 147781788
• Molecular Formula: C41H56FN4O7P
• Molecular Weight: 766.89 g/mol
• Exact Mass: 766.39
• IUPAC Name: (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]propyl]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)NCCCP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C41H56FN4O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-28-37(47)44-30-25-32-54(50,53-34-26-22-21-23-27-34)51-33-35-38(48)41(2,42)39(52-35)46-31-29-36(43)45-40(46)49/h4-5,7-8,10-11,13-14,16-17,19-23,26-27,29,31,35,38-39,48H,3,6,9,12,15,18,24-25,28,30,32-33H2,1-2H3,(H,44,47)(H2,43,45,49)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-/t35-,38-,39-,41-,54?/m1/s1
• InChIKey: HHXWHMWVHJDLST-LTFCSVANSA-N
• XLogP: 8.08
• TPSA: 155.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.89
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[3-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide?

The IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide (CID 147781788) is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide.

What is the SMILES notation for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide?

The canonical SMILES for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]propyl]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)NCCCP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide?

The InChIKey is HHXWHMWVHJDLST-LTFCSVANSA-N. The full InChI is InChI=1S/C41H56FN4O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-28-37(47)44-30-25-32-54(50,53-34-26-22-21-23-27-34)51-33-35-38(48)41(2,42)39(52-35)46-31-29-36(43)45-40(46)49/h4-5,7-8,10-11,13-14,16-17,19-23,26-27,29,31,35,38-39,48H,3,6,9,12,15,18,24-25,28,30,32-33H2,1-2H3,(H,44,47)(H2,43,45,49)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-/t35-,38-,39-,41-,54?/m1/s1.

What are the key properties of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide?

(4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 766.89 g/mol, XLogP of 8.08, 24 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-[3-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 147781788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).