benzyl (2S)-2-[[[(2S,5R)-5-(6-amino-2-fluoropurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C26H28FN6O7P — CID 129294091

About benzyl (2S)-2-[[[(2S,5R)-5-(6-amino-2-fluoropurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

benzyl (2S)-2-[[[(2S,5R)-5-(6-amino-2-fluoropurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 129294091) has the molecular formula C26H28FN6O7P and a molecular weight of 586.52 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2S,5R)-5-(6-amino-2-fluoropurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[(2S,5R)-5-(6-amino-2-fluoropurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 129294091
• Molecular Formula: C26H28FN6O7P
• Molecular Weight: 586.52 g/mol
• Exact Mass: 586.17
• IUPAC Name: benzyl (2S)-2-[[[(2S,5R)-5-(6-amino-2-fluoropurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C[C@H](NP(=O)(OC[C@@H]1CC(O)[C@H](n2cnc3c(N)nc(F)nc32)O1)Oc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C26H28FN6O7P/c1-16(25(35)37-13-17-8-4-2-5-9-17)32-41(36,40-18-10-6-3-7-11-18)38-14-19-12-20(34)24(39-19)33-15-29-21-22(28)30-26(27)31-23(21)33/h2-11,15-16,19-20,24,34H,12-14H2,1H3,(H,32,36)(H2,28,30,31)/t16-,19-,20?,24+,41?/m0/s1
• InChIKey: LNNZRTYROKLSBK-YIOXVYDZSA-N
• XLogP: 3.12
• TPSA: 172.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.52
LogP ≤ 5	3.12
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 benzyl (2S)-2-[[[(2S,5R)-5-(6-amino-2-fluoropurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[[[(2S,5R)-5-(6-amino-2-fluoropurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 129294091) is benzyl (2S)-2-[[[(2S,5R)-5-(6-amino-2-fluoropurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for benzyl (2S)-2-[[[(2S,5R)-5-(6-amino-2-fluoropurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for benzyl (2S)-2-[[[(2S,5R)-5-(6-amino-2-fluoropurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(OC[C@@H]1CC(O)[C@H](n2cnc3c(N)nc(F)nc32)O1)Oc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[[(2S,5R)-5-(6-amino-2-fluoropurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is LNNZRTYROKLSBK-YIOXVYDZSA-N. The full InChI is InChI=1S/C26H28FN6O7P/c1-16(25(35)37-13-17-8-4-2-5-9-17)32-41(36,40-18-10-6-3-7-11-18)38-14-19-12-20(34)24(39-19)33-15-29-21-22(28)30-26(27)31-23(21)33/h2-11,15-16,19-20,24,34H,12-14H2,1H3,(H,32,36)(H2,28,30,31)/t16-,19-,20?,24+,41?/m0/s1.

What are the key properties of benzyl (2S)-2-[[[(2S,5R)-5-(6-amino-2-fluoropurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

benzyl (2S)-2-[[[(2S,5R)-5-(6-amino-2-fluoropurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 586.52 g/mol, XLogP of 3.12, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[(2S,5R)-5-(6-amino-2-fluoropurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 129294091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).