(5Z,8Z,11Z,14Z,17Z)-N-[2-[[[(2S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide

C38H51N6O6P — CID 136592661

About (5Z,8Z,11Z,14Z,17Z)-N-[2-[[[(2S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide

(5Z,8Z,11Z,14Z,17Z)-N-[2-[[[(2S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide (PubChem CID 136592661) has the molecular formula C38H51N6O6P and a molecular weight of 718.84 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z,17Z)-N-[2-[[[(2S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide.

Molecular Properties

• Compound Name: (5Z,8Z,11Z,14Z,17Z)-N-[2-[[[(2S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
• PubChem CID: 136592661
• Molecular Formula: C38H51N6O6P
• Molecular Weight: 718.84 g/mol
• Exact Mass: 718.36
• IUPAC Name: (5Z,8Z,11Z,14Z,17Z)-N-[2-[[[(2S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCNP(=O)(OC[C@@H]1CCC(n2cnc3c(=O)[nH]cnc32)O1)Oc1ccccc1
• InChI: InChI=1S/C38H51N6O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-34(45)39-27-28-43-51(47,50-32-22-19-18-20-23-32)48-29-33-25-26-35(49-33)44-31-42-36-37(44)40-30-41-38(36)46/h3-4,6-7,9-10,12-13,15-16,18-20,22-23,30-31,33,35H,2,5,8,11,14,17,21,24-29H2,1H3,(H,39,45)(H,43,47)(H,40,41,46)/b4-3-,7-6-,10-9-,13-12-,16-15-/t33-,35?,51?/m0/s1
• InChIKey: NVKSCTKOOLXBCL-DIYQZSTPSA-N
• XLogP: 7.63
• TPSA: 149.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.84
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 (5Z,8Z,11Z,14Z,17Z)-N-[2-[[[(2S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide?

The IUPAC name of (5Z,8Z,11Z,14Z,17Z)-N-[2-[[[(2S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide (CID 136592661) is (5Z,8Z,11Z,14Z,17Z)-N-[2-[[[(2S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide.

What is the SMILES notation for (5Z,8Z,11Z,14Z,17Z)-N-[2-[[[(2S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide?

The canonical SMILES for (5Z,8Z,11Z,14Z,17Z)-N-[2-[[[(2S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCNP(=O)(OC[C@@H]1CCC(n2cnc3c(=O)[nH]cnc32)O1)Oc1ccccc1.

What is the InChIKey of (5Z,8Z,11Z,14Z,17Z)-N-[2-[[[(2S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide?

The InChIKey is NVKSCTKOOLXBCL-DIYQZSTPSA-N. The full InChI is InChI=1S/C38H51N6O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-34(45)39-27-28-43-51(47,50-32-22-19-18-20-23-32)48-29-33-25-26-35(49-33)44-31-42-36-37(44)40-30-41-38(36)46/h3-4,6-7,9-10,12-13,15-16,18-20,22-23,30-31,33,35H,2,5,8,11,14,17,21,24-29H2,1H3,(H,39,45)(H,43,47)(H,40,41,46)/b4-3-,7-6-,10-9-,13-12-,16-15-/t33-,35?,51?/m0/s1.

What are the key properties of (5Z,8Z,11Z,14Z,17Z)-N-[2-[[[(2S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide?

(5Z,8Z,11Z,14Z,17Z)-N-[2-[[[(2S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide has a molecular weight of 718.84 g/mol, XLogP of 7.63, 23 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z,8Z,11Z,14Z,17Z)-N-[2-[[[(2S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide is sourced from PubChem (CID 136592661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).