propan-2-yl (2R)-2-[[2-[(1R,2R)-1-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3-hydroxy-2-methylpropoxy]ethoxy-phenoxyphosphoryl]amino]propanoate

C25H36FN6O8P — CID 122551731

About propan-2-yl (2R)-2-[[2-[(1R,2R)-1-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3-hydroxy-2-methylpropoxy]ethoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[2-[(1R,2R)-1-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3-hydroxy-2-methylpropoxy]ethoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 122551731) has the molecular formula C25H36FN6O8P and a molecular weight of 598.57 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[2-[(1R,2R)-1-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3-hydroxy-2-methylpropoxy]ethoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[2-[(1R,2R)-1-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3-hydroxy-2-methylpropoxy]ethoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 122551731
• Molecular Formula: C25H36FN6O8P
• Molecular Weight: 598.57 g/mol
• Exact Mass: 598.23
• IUPAC Name: propan-2-yl (2R)-2-[[2-[(1R,2R)-1-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3-hydroxy-2-methylpropoxy]ethoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOc1nc(N)nc2c1ncn2[C@H](OCCO[P@@](=O)(N[C@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@](C)(F)CO
• InChI: InChI=1S/C25H36FN6O8P/c1-6-36-21-19-20(29-24(27)30-21)32(15-28-19)23(25(5,26)14-33)37-12-13-38-41(35,40-18-10-8-7-9-11-18)31-17(4)22(34)39-16(2)3/h7-11,15-17,23,33H,6,12-14H2,1-5H3,(H,31,35)(H2,27,29,30)/t17-,23-,25-,41+/m1/s1
• InChIKey: OTTOKGZSMZIULA-JXYNTIOHSA-N
• XLogP: 3.18
• TPSA: 182.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.57
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[2-[(1R,2R)-1-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3-hydroxy-2-methylpropoxy]ethoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[2-[(1R,2R)-1-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3-hydroxy-2-methylpropoxy]ethoxy-phenoxyphosphoryl]amino]propanoate (CID 122551731) is propan-2-yl (2R)-2-[[2-[(1R,2R)-1-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3-hydroxy-2-methylpropoxy]ethoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[2-[(1R,2R)-1-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3-hydroxy-2-methylpropoxy]ethoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[2-[(1R,2R)-1-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3-hydroxy-2-methylpropoxy]ethoxy-phenoxyphosphoryl]amino]propanoate is CCOc1nc(N)nc2c1ncn2[C@H](OCCO[P@@](=O)(N[C@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@](C)(F)CO.

What is the InChIKey of propan-2-yl (2R)-2-[[2-[(1R,2R)-1-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3-hydroxy-2-methylpropoxy]ethoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is OTTOKGZSMZIULA-JXYNTIOHSA-N. The full InChI is InChI=1S/C25H36FN6O8P/c1-6-36-21-19-20(29-24(27)30-21)32(15-28-19)23(25(5,26)14-33)37-12-13-38-41(35,40-18-10-8-7-9-11-18)31-17(4)22(34)39-16(2)3/h7-11,15-17,23,33H,6,12-14H2,1-5H3,(H,31,35)(H2,27,29,30)/t17-,23-,25-,41+/m1/s1.

What are the key properties of propan-2-yl (2R)-2-[[2-[(1R,2R)-1-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3-hydroxy-2-methylpropoxy]ethoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2R)-2-[[2-[(1R,2R)-1-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3-hydroxy-2-methylpropoxy]ethoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 598.57 g/mol, XLogP of 3.18, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[2-[(1R,2R)-1-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3-hydroxy-2-methylpropoxy]ethoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 122551731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).