ethyl (2S)-2-[[[(2R,3R,5S)-3-azido-5-(6-chloropurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C21H24ClN8O6P — CID 54770423

About ethyl (2S)-2-[[[(2R,3R,5S)-3-azido-5-(6-chloropurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

ethyl (2S)-2-[[[(2R,3R,5S)-3-azido-5-(6-chloropurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 54770423) has the molecular formula C21H24ClN8O6P and a molecular weight of 550.90 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,3R,5S)-3-azido-5-(6-chloropurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(2R,3R,5S)-3-azido-5-(6-chloropurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 54770423
• Molecular Formula: C21H24ClN8O6P
• Molecular Weight: 550.90 g/mol
• Exact Mass: 550.12
• IUPAC Name: ethyl (2S)-2-[[[(2R,3R,5S)-3-azido-5-(6-chloropurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)NP(=O)(OC[C@@H]1O[C@H](n2cnc3c(Cl)ncnc32)C[C@H]1N=[N+]=[N-])Oc1ccccc1
• InChI: InChI=1S/C21H24ClN8O6P/c1-3-33-21(31)13(2)28-37(32,36-14-7-5-4-6-8-14)34-10-16-15(27-29-23)9-17(35-16)30-12-26-18-19(22)24-11-25-20(18)30/h4-8,11-13,15-17H,3,9-10H2,1-2H3,(H,28,32)/t13-,15+,16-,17-,37?/m0/s1
• InChIKey: IGPSGTUKMHWZDX-FOENAXRWSA-N
• XLogP: 4.19
• TPSA: 175.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.90
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(2R,3R,5S)-3-azido-5-(6-chloropurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[(2R,3R,5S)-3-azido-5-(6-chloropurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 54770423) is ethyl (2S)-2-[[[(2R,3R,5S)-3-azido-5-(6-chloropurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[[(2R,3R,5S)-3-azido-5-(6-chloropurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[[(2R,3R,5S)-3-azido-5-(6-chloropurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(OC[C@@H]1O[C@H](n2cnc3c(Cl)ncnc32)C[C@H]1N=[N+]=[N-])Oc1ccccc1.

What is the InChIKey of ethyl (2S)-2-[[[(2R,3R,5S)-3-azido-5-(6-chloropurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is IGPSGTUKMHWZDX-FOENAXRWSA-N. The full InChI is InChI=1S/C21H24ClN8O6P/c1-3-33-21(31)13(2)28-37(32,36-14-7-5-4-6-8-14)34-10-16-15(27-29-23)9-17(35-16)30-12-26-18-19(22)24-11-25-20(18)30/h4-8,11-13,15-17H,3,9-10H2,1-2H3,(H,28,32)/t13-,15+,16-,17-,37?/m0/s1.

What are the key properties of ethyl (2S)-2-[[[(2R,3R,5S)-3-azido-5-(6-chloropurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

ethyl (2S)-2-[[[(2R,3R,5S)-3-azido-5-(6-chloropurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 550.90 g/mol, XLogP of 4.19, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(2R,3R,5S)-3-azido-5-(6-chloropurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 54770423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).