2-ethylbutyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-nonoxycarbonyloxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C37H52FN6O9P — CID 170943192

About 2-ethylbutyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-nonoxycarbonyloxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2-ethylbutyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-nonoxycarbonyloxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 170943192) has the molecular formula C37H52FN6O9P and a molecular weight of 774.83 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-nonoxycarbonyloxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-ethylbutyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-nonoxycarbonyloxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 170943192
• Molecular Formula: C37H52FN6O9P
• Molecular Weight: 774.83 g/mol
• Exact Mass: 774.35
• IUPAC Name: 2-ethylbutyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-nonoxycarbonyloxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C#C[C@]1(CO[P@@](=O)(N[C@@H](C)C(=O)OCC(CC)CC)Oc2ccccc2)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)OCCCCCCCCC
• InChI: InChI=1S/C37H52FN6O9P/c1-6-10-11-12-13-14-18-21-48-36(46)51-29-22-30(44-25-40-31-32(39)41-35(38)42-33(31)44)52-37(29,9-4)24-50-54(47,53-28-19-16-15-17-20-28)43-26(5)34(45)49-23-27(7-2)8-3/h4,15-17,19-20,25-27,29-30H,6-8,10-14,18,21-24H2,1-3,5H3,(H,43,47)(H2,39,41,42)/t26-,29-,30+,37+,54-/m0/s1
• InChIKey: HWVANBRCHXSEEO-BRWFROHESA-N
• XLogP: 7.27
• TPSA: 188.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.83
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-nonoxycarbonyloxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 2-ethylbutyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-nonoxycarbonyloxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 170943192) is 2-ethylbutyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-nonoxycarbonyloxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2-ethylbutyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-nonoxycarbonyloxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for 2-ethylbutyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-nonoxycarbonyloxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C#C[C@]1(CO[P@@](=O)(N[C@@H](C)C(=O)OCC(CC)CC)Oc2ccccc2)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)OCCCCCCCCC.

What is the InChIKey of 2-ethylbutyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-nonoxycarbonyloxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is HWVANBRCHXSEEO-BRWFROHESA-N. The full InChI is InChI=1S/C37H52FN6O9P/c1-6-10-11-12-13-14-18-21-48-36(46)51-29-22-30(44-25-40-31-32(39)41-35(38)42-33(31)44)52-37(29,9-4)24-50-54(47,53-28-19-16-15-17-20-28)43-26(5)34(45)49-23-27(7-2)8-3/h4,15-17,19-20,25-27,29-30H,6-8,10-14,18,21-24H2,1-3,5H3,(H,43,47)(H2,39,41,42)/t26-,29-,30+,37+,54-/m0/s1.

What are the key properties of 2-ethylbutyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-nonoxycarbonyloxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

2-ethylbutyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-nonoxycarbonyloxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 774.83 g/mol, XLogP of 7.27, 22 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylbutyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-nonoxycarbonyloxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 170943192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).