ethyl (2R)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C24H32FN6O7P — CID 122527290

About ethyl (2R)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

ethyl (2R)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 122527290) has the molecular formula C24H32FN6O7P and a molecular weight of 566.53 g/mol. Its IUPAC name is ethyl (2R)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 122527290
• Molecular Formula: C24H32FN6O7P
• Molecular Weight: 566.53 g/mol
• Exact Mass: 566.21
• IUPAC Name: ethyl (2R)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(NC)nc(C)nc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C24H32FN6O7P/c1-6-35-22(33)14(2)30-39(34,38-16-10-8-7-9-11-16)36-12-17-19(32)24(4,25)23(37-17)31-13-27-18-20(26-5)28-15(3)29-21(18)31/h7-11,13-14,17,19,23,32H,6,12H2,1-5H3,(H,30,34)(H,26,28,29)/t14-,17-,19-,23-,24-,39-/m1/s1
• InChIKey: AQJBBEWEUHGQGE-XIMYWKRFSA-N
• XLogP: 2.91
• TPSA: 158.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.53
LogP ≤ 5	2.91
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 ethyl (2R)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of ethyl (2R)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 122527290) is ethyl (2R)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2R)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2R)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(NC)nc(C)nc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of ethyl (2R)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is AQJBBEWEUHGQGE-XIMYWKRFSA-N. The full InChI is InChI=1S/C24H32FN6O7P/c1-6-35-22(33)14(2)30-39(34,38-16-10-8-7-9-11-16)36-12-17-19(32)24(4,25)23(37-17)31-13-27-18-20(26-5)28-15(3)29-21(18)31/h7-11,13-14,17,19,23,32H,6,12H2,1-5H3,(H,30,34)(H,26,28,29)/t14-,17-,19-,23-,24-,39-/m1/s1.

What are the key properties of ethyl (2R)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

ethyl (2R)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 566.53 g/mol, XLogP of 2.91, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 122527290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).