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

C21H26FN6O6P — CID 10896463

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

methyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 10896463) has the molecular formula C21H26FN6O6P and a molecular weight of 508.45 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 10896463
• Molecular Formula: C21H26FN6O6P
• Molecular Weight: 508.45 g/mol
• Exact Mass: 508.16
• IUPAC Name: methyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CNc1ncnc2c1ncn2[C@H]1C[C@H](F)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC)Oc2ccccc2)O1
• InChI: InChI=1S/C21H26FN6O6P/c1-13(21(29)31-3)27-35(30,34-14-7-5-4-6-8-14)32-10-16-15(22)9-17(33-16)28-12-26-18-19(23-2)24-11-25-20(18)28/h4-8,11-13,15-17H,9-10H2,1-3H3,(H,27,30)(H,23,24,25)/t13-,15-,16+,17+,35?/m0/s1
• InChIKey: GQISSVIDDVYRAW-FBXIHYFWSA-N
• XLogP: 2.85
• TPSA: 138.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.45
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 10896463) is methyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for methyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CNc1ncnc2c1ncn2[C@H]1C[C@H](F)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC)Oc2ccccc2)O1.

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

The InChIKey is GQISSVIDDVYRAW-FBXIHYFWSA-N. The full InChI is InChI=1S/C21H26FN6O6P/c1-13(21(29)31-3)27-35(30,34-14-7-5-4-6-8-14)32-10-16-15(22)9-17(33-16)28-12-26-18-19(23-2)24-11-25-20(18)28/h4-8,11-13,15-17H,9-10H2,1-3H3,(H,27,30)(H,23,24,25)/t13-,15-,16+,17+,35?/m0/s1.

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

methyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 508.45 g/mol, XLogP of 2.85, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 10896463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).