[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] tetradecanoate

C44H58FN6O8P — CID 174200179

About [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] tetradecanoate

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] tetradecanoate (PubChem CID 174200179) has the molecular formula C44H58FN6O8P and a molecular weight of 848.95 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] tetradecanoate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] tetradecanoate
• PubChem CID: 174200179
• Molecular Formula: C44H58FN6O8P
• Molecular Weight: 848.95 g/mol
• Exact Mass: 848.40
• IUPAC Name: [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] tetradecanoate
• SMILES: C#C[C@]1(CO[P@@](=O)(NC(Cc2ccccc2)C(=O)OC(C)C)Oc2ccccc2)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C44H58FN6O8P/c1-5-7-8-9-10-11-12-13-14-15-22-27-38(52)57-36-29-37(51-31-47-39-40(46)48-43(45)49-41(39)51)58-44(36,6-2)30-55-60(54,59-34-25-20-17-21-26-34)50-35(42(53)56-32(3)4)28-33-23-18-16-19-24-33/h2,16-21,23-26,31-32,35-37H,5,7-15,22,27-30H2,1,3-4H3,(H,50,54)(H2,46,48,49)/t35?,36-,37+,44+,60-/m0/s1
• InChIKey: OFUTYSMBOWDOPM-BPNQGXISSA-N
• XLogP: 8.81
• TPSA: 179.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.95
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] tetradecanoate?

The IUPAC name of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] tetradecanoate (CID 174200179) is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] tetradecanoate.

What is the SMILES notation for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] tetradecanoate?

The canonical SMILES for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] tetradecanoate is C#C[C@]1(CO[P@@](=O)(NC(Cc2ccccc2)C(=O)OC(C)C)Oc2ccccc2)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] tetradecanoate?

The InChIKey is OFUTYSMBOWDOPM-BPNQGXISSA-N. The full InChI is InChI=1S/C44H58FN6O8P/c1-5-7-8-9-10-11-12-13-14-15-22-27-38(52)57-36-29-37(51-31-47-39-40(46)48-43(45)49-41(39)51)58-44(36,6-2)30-55-60(54,59-34-25-20-17-21-26-34)50-35(42(53)56-32(3)4)28-33-23-18-16-19-24-33/h2,16-21,23-26,31-32,35-37H,5,7-15,22,27-30H2,1,3-4H3,(H,50,54)(H2,46,48,49)/t35?,36-,37+,44+,60-/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] tetradecanoate?

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] tetradecanoate has a molecular weight of 848.95 g/mol, XLogP of 8.81, 25 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] tetradecanoate is sourced from PubChem (CID 174200179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).