octadecyl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3,5-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate

C39H60FN6O7P — CID 174065375

About octadecyl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3,5-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate

octadecyl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3,5-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 174065375) has the molecular formula C39H60FN6O7P and a molecular weight of 774.92 g/mol. Its IUPAC name is octadecyl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3,5-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: octadecyl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3,5-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 174065375
• Molecular Formula: C39H60FN6O7P
• Molecular Weight: 774.92 g/mol
• Exact Mass: 774.42
• IUPAC Name: octadecyl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3,5-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate
• SMILES: C#C[C@@H](COP(=O)(N[C@@H](C)C(=O)OCCCCCCCCCCCCCCCCCC)Oc1ccccc1)[C@@H](O)C[C@@H](O)n1cnc2c(N)nc(F)nc21
• InChI: InChI=1S/C39H60FN6O7P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-51-38(49)30(3)45-54(50,53-32-24-21-20-22-25-32)52-28-31(5-2)33(47)27-34(48)46-29-42-35-36(41)43-39(40)44-37(35)46/h2,20-22,24-25,29-31,33-34,47-48H,4,6-19,23,26-28H2,1,3H3,(H,45,50)(H2,41,43,44)/t30-,31-,33-,34+,54?/m0/s1
• InChIKey: NAGQIOGOALYADN-FFWMDYGCSA-N
• XLogP: 8.03
• TPSA: 183.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.92
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	4
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of octadecyl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3,5-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of octadecyl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3,5-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate (CID 174065375) is octadecyl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3,5-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for octadecyl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3,5-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for octadecyl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3,5-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate is C#C[C@@H](COP(=O)(N[C@@H](C)C(=O)OCCCCCCCCCCCCCCCCCC)Oc1ccccc1)[C@@H](O)C[C@@H](O)n1cnc2c(N)nc(F)nc21.

What is the InChIKey of octadecyl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3,5-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is NAGQIOGOALYADN-FFWMDYGCSA-N. The full InChI is InChI=1S/C39H60FN6O7P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-51-38(49)30(3)45-54(50,53-32-24-21-20-22-25-32)52-28-31(5-2)33(47)27-34(48)46-29-42-35-36(41)43-39(40)44-37(35)46/h2,20-22,24-25,29-31,33-34,47-48H,4,6-19,23,26-28H2,1,3H3,(H,45,50)(H2,41,43,44)/t30-,31-,33-,34+,54?/m0/s1.

What are the key properties of octadecyl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3,5-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate?

octadecyl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3,5-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 774.92 g/mol, XLogP of 8.03, 29 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for octadecyl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3,5-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 174065375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).