propan-2-yl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H34FN6O8P — CID 123854553

About propan-2-yl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 123854553) has the molecular formula C25H34FN6O8P and a molecular weight of 596.55 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 123854553
• Molecular Formula: C25H34FN6O8P
• Molecular Weight: 596.55 g/mol
• Exact Mass: 596.22
• IUPAC Name: propan-2-yl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOc1nc(N)nc2c1ncn2C1OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)C(CF)C1O
• InChI: InChI=1S/C25H34FN6O8P/c1-5-36-22-19-21(29-25(27)30-22)32(13-28-19)23-20(33)17(11-26)18(39-23)12-37-41(35,40-16-9-7-6-8-10-16)31-15(4)24(34)38-14(2)3/h6-10,13-15,17-18,20,23,33H,5,11-12H2,1-4H3,(H,31,35)(H2,27,29,30)
• InChIKey: PEMNVXPQKDQOLW-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 182.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.55
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 123854553) is propan-2-yl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOc1nc(N)nc2c1ncn2C1OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)C(CF)C1O.

What is the InChIKey of propan-2-yl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is PEMNVXPQKDQOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN6O8P/c1-5-36-22-19-21(29-25(27)30-22)32(13-28-19)23-20(33)17(11-26)18(39-23)12-37-41(35,40-16-9-7-6-8-10-16)31-15(4)24(34)38-14(2)3/h6-10,13-15,17-18,20,23,33H,5,11-12H2,1-4H3,(H,31,35)(H2,27,29,30).

What are the key properties of propan-2-yl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 596.55 g/mol, XLogP of 2.78, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123854553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).