propan-2-yl 2-[[[(2R,3R,4R)-5-(2-aminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

C23H30FN6O6PS — CID 144840687

About propan-2-yl 2-[[[(2R,3R,4R)-5-(2-aminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

propan-2-yl 2-[[[(2R,3R,4R)-5-(2-aminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 144840687) has the molecular formula C23H30FN6O6PS and a molecular weight of 568.57 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2R,3R,4R)-5-(2-aminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2R,3R,4R)-5-(2-aminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• PubChem CID: 144840687
• Molecular Formula: C23H30FN6O6PS
• Molecular Weight: 568.57 g/mol
• Exact Mass: 568.17
• IUPAC Name: propan-2-yl 2-[[[(2R,3R,4R)-5-(2-aminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)N[P@](=S)(OC[C@H]1OC(n2cnc3cnc(N)nc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C23H30FN6O6PS/c1-13(2)34-20(32)14(3)29-37(38,36-15-8-6-5-7-9-15)33-11-17-18(31)23(4,24)21(35-17)30-12-27-16-10-26-22(25)28-19(16)30/h5-10,12-14,17-18,21,31H,11H2,1-4H3,(H,29,38)(H2,25,26,28)/t14?,17-,18-,21?,23-,37+/m1/s1
• InChIKey: ATPUPIVCMOALAY-CILBOECKSA-N
• XLogP: 2.64
• TPSA: 155.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.57
LogP ≤ 5	2.64
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 2-[[[(2R,3R,4R)-5-(2-aminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[(2R,3R,4R)-5-(2-aminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 144840687) is propan-2-yl 2-[[[(2R,3R,4R)-5-(2-aminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[(2R,3R,4R)-5-(2-aminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[(2R,3R,4R)-5-(2-aminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is CC(C)OC(=O)C(C)N[P@](=S)(OC[C@H]1OC(n2cnc3cnc(N)nc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl 2-[[[(2R,3R,4R)-5-(2-aminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The InChIKey is ATPUPIVCMOALAY-CILBOECKSA-N. The full InChI is InChI=1S/C23H30FN6O6PS/c1-13(2)34-20(32)14(3)29-37(38,36-15-8-6-5-7-9-15)33-11-17-18(31)23(4,24)21(35-17)30-12-27-16-10-26-22(25)28-19(16)30/h5-10,12-14,17-18,21,31H,11H2,1-4H3,(H,29,38)(H2,25,26,28)/t14?,17-,18-,21?,23-,37+/m1/s1.

What are the key properties of propan-2-yl 2-[[[(2R,3R,4R)-5-(2-aminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

propan-2-yl 2-[[[(2R,3R,4R)-5-(2-aminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 568.57 g/mol, XLogP of 2.64, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2R,3R,4R)-5-(2-aminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 144840687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).