2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one

C20H26FN6O5P — CID 159692408

About 2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 159692408) has the molecular formula C20H26FN6O5P and a molecular weight of 480.44 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one
• PubChem CID: 159692408
• Molecular Formula: C20H26FN6O5P
• Molecular Weight: 480.44 g/mol
• Exact Mass: 480.17
• IUPAC Name: 2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one
• SMILES: CC(=O)C(C)(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1
• InChI: InChI=1S/C20H26FN6O5P/c1-13(28)20(2,3)26-33(30,32-10-14-5-4-6-15(21)9-14)12-31-8-7-27-11-23-16-17(27)24-19(22)25-18(16)29/h4-6,9,11H,7-8,10,12H2,1-3H3,(H,26,30)(H3,22,24,25,29)
• InChIKey: FOTTVDJTFVADPQ-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 154.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.44
LogP ≤ 5	2.18
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 159692408) is 2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one is CC(=O)C(C)(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1.

What is the InChIKey of 2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one?

The InChIKey is FOTTVDJTFVADPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN6O5P/c1-13(28)20(2,3)26-33(30,32-10-14-5-4-6-15(21)9-14)12-31-8-7-27-11-23-16-17(27)24-19(22)25-18(16)29/h4-6,9,11H,7-8,10,12H2,1-3H3,(H,26,30)(H3,22,24,25,29).

What are the key properties of 2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one?

2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 480.44 g/mol, XLogP of 2.18, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 159692408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).