propan-2-yl (2R)-2-[[[(1R,3R,5S)-3-(6-amino-2-fluoropurin-9-yl)-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate

C22H26FN6O7P — CID 144852777

About propan-2-yl (2R)-2-[[[(1R,3R,5S)-3-(6-amino-2-fluoropurin-9-yl)-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[[(1R,3R,5S)-3-(6-amino-2-fluoropurin-9-yl)-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 144852777) has the molecular formula C22H26FN6O7P and a molecular weight of 536.46 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(1R,3R,5S)-3-(6-amino-2-fluoropurin-9-yl)-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(1R,3R,5S)-3-(6-amino-2-fluoropurin-9-yl)-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 144852777
• Molecular Formula: C22H26FN6O7P
• Molecular Weight: 536.46 g/mol
• Exact Mass: 536.16
• IUPAC Name: propan-2-yl (2R)-2-[[[(1R,3R,5S)-3-(6-amino-2-fluoropurin-9-yl)-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@@H](C)NP(=O)(Oc1ccccc1)OC1[C@H]2O[C@@H](n3cnc4c(N)nc(F)nc43)C[C@@]12O
• InChI: InChI=1S/C22H26FN6O7P/c1-11(2)33-20(30)12(3)28-37(32,35-13-7-5-4-6-8-13)36-17-16-22(17,31)9-14(34-16)29-10-25-15-18(24)26-21(23)27-19(15)29/h4-8,10-12,14,16-17,31H,9H2,1-3H3,(H,28,32)(H2,24,26,27)/t12-,14-,16-,17?,22+,37?/m1/s1
• InChIKey: IZLWBYVBSIHFHK-ZKOWDQTOSA-N
• XLogP: 2.08
• TPSA: 172.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.46
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[[(1R,3R,5S)-3-(6-amino-2-fluoropurin-9-yl)-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(1R,3R,5S)-3-(6-amino-2-fluoropurin-9-yl)-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate (CID 144852777) is propan-2-yl (2R)-2-[[[(1R,3R,5S)-3-(6-amino-2-fluoropurin-9-yl)-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[[(1R,3R,5S)-3-(6-amino-2-fluoropurin-9-yl)-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[[(1R,3R,5S)-3-(6-amino-2-fluoropurin-9-yl)-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@@H](C)NP(=O)(Oc1ccccc1)OC1[C@H]2O[C@@H](n3cnc4c(N)nc(F)nc43)C[C@@]12O.

What is the InChIKey of propan-2-yl (2R)-2-[[[(1R,3R,5S)-3-(6-amino-2-fluoropurin-9-yl)-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is IZLWBYVBSIHFHK-ZKOWDQTOSA-N. The full InChI is InChI=1S/C22H26FN6O7P/c1-11(2)33-20(30)12(3)28-37(32,35-13-7-5-4-6-8-13)36-17-16-22(17,31)9-14(34-16)29-10-25-15-18(24)26-21(23)27-19(15)29/h4-8,10-12,14,16-17,31H,9H2,1-3H3,(H,28,32)(H2,24,26,27)/t12-,14-,16-,17?,22+,37?/m1/s1.

What are the key properties of propan-2-yl (2R)-2-[[[(1R,3R,5S)-3-(6-amino-2-fluoropurin-9-yl)-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2R)-2-[[[(1R,3R,5S)-3-(6-amino-2-fluoropurin-9-yl)-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 536.46 g/mol, XLogP of 2.08, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(1R,3R,5S)-3-(6-amino-2-fluoropurin-9-yl)-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 144852777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).