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

C24H30FN6O6P — CID 46887170

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

butyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanoate (PubChem CID 46887170) has the molecular formula C24H30FN6O6P and a molecular weight of 548.51 g/mol. Its IUPAC name is butyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanoate.

Molecular Properties

• Compound Name: butyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanoate
• PubChem CID: 46887170
• Molecular Formula: C24H30FN6O6P
• Molecular Weight: 548.51 g/mol
• Exact Mass: 548.19
• IUPAC Name: butyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanoate
• SMILES: CCCCOC(=O)[C@H](CC)NP(=O)(CO[C@@H]1C=C(F)[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1
• InChI: InChI=1S/C24H30FN6O6P/c1-3-5-11-34-24(32)18(4-2)30-38(33,37-16-9-7-6-8-10-16)15-35-19-12-17(25)23(36-19)31-14-29-20-21(26)27-13-28-22(20)31/h6-10,12-14,18-19,23H,3-5,11,15H2,1-2H3,(H,30,33)(H2,26,27,28)/t18-,19-,23+,38?/m0/s1
• InChIKey: CKMDLULLFJAMNU-UQNQYQRFSA-N
• XLogP: 4.07
• TPSA: 152.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.51
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanoate?

The IUPAC name of butyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanoate (CID 46887170) is butyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanoate.

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

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

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

The InChIKey is CKMDLULLFJAMNU-UQNQYQRFSA-N. The full InChI is InChI=1S/C24H30FN6O6P/c1-3-5-11-34-24(32)18(4-2)30-38(33,37-16-9-7-6-8-10-16)15-35-19-12-17(25)23(36-19)31-14-29-20-21(26)27-13-28-22(20)31/h6-10,12-14,18-19,23H,3-5,11,15H2,1-2H3,(H,30,33)(H2,26,27,28)/t18-,19-,23+,38?/m0/s1.

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

butyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanoate has a molecular weight of 548.51 g/mol, XLogP of 4.07, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanoate is sourced from PubChem (CID 46887170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).