cyclopropylmethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate

C23H26FN6O6P — CID 166135844

About cyclopropylmethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate

cyclopropylmethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate (PubChem CID 166135844) has the molecular formula C23H26FN6O6P and a molecular weight of 532.47 g/mol. Its IUPAC name is cyclopropylmethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclopropylmethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 166135844
• Molecular Formula: C23H26FN6O6P
• Molecular Weight: 532.47 g/mol
• Exact Mass: 532.16
• IUPAC Name: cyclopropylmethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
• SMILES: C[C@H](N[P@@](=O)(CO[C@@H]1C=C(F)[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1)C(=O)OCC1CC1
• InChI: InChI=1S/C23H26FN6O6P/c1-14(23(31)33-10-15-7-8-15)29-37(32,36-16-5-3-2-4-6-16)13-34-18-9-17(24)22(35-18)30-12-28-19-20(25)26-11-27-21(19)30/h2-6,9,11-12,14-15,18,22H,7-8,10,13H2,1H3,(H,29,32)(H2,25,26,27)/t14-,18-,22+,37+/m0/s1
• InChIKey: FKEFAQCBWAZFKV-ZZZTVYJWSA-N
• XLogP: 3.29
• TPSA: 152.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.47
LogP ≤ 5	3.29
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 cyclopropylmethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of cyclopropylmethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate (CID 166135844) is cyclopropylmethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for cyclopropylmethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for cyclopropylmethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate is C[C@H](N[P@@](=O)(CO[C@@H]1C=C(F)[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1)C(=O)OCC1CC1.

What is the InChIKey of cyclopropylmethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate?

The InChIKey is FKEFAQCBWAZFKV-ZZZTVYJWSA-N. The full InChI is InChI=1S/C23H26FN6O6P/c1-14(23(31)33-10-15-7-8-15)29-37(32,36-16-5-3-2-4-6-16)13-34-18-9-17(24)22(35-18)30-12-28-19-20(25)26-11-27-21(19)30/h2-6,9,11-12,14-15,18,22H,7-8,10,13H2,1H3,(H,29,32)(H2,25,26,27)/t14-,18-,22+,37+/m0/s1.

What are the key properties of cyclopropylmethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate?

cyclopropylmethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate has a molecular weight of 532.47 g/mol, XLogP of 3.29, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropylmethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166135844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).