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

C35H48FN6O9P — CID 170943195

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

2-ethylbutyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-heptoxycarbonyloxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 170943195) has the molecular formula C35H48FN6O9P and a molecular weight of 746.77 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-heptoxycarbonyloxyoxolan-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-heptoxycarbonyloxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 170943195
• Molecular Formula: C35H48FN6O9P
• Molecular Weight: 746.77 g/mol
• Exact Mass: 746.32
• IUPAC Name: 2-ethylbutyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-heptoxycarbonyloxyoxolan-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)OCCCCCCC
• InChI: InChI=1S/C35H48FN6O9P/c1-6-10-11-12-16-19-46-34(44)49-27-20-28(42-23-38-29-30(37)39-33(36)40-31(29)42)50-35(27,9-4)22-48-52(45,51-26-17-14-13-15-18-26)41-24(5)32(43)47-21-25(7-2)8-3/h4,13-15,17-18,23-25,27-28H,6-8,10-12,16,19-22H2,1-3,5H3,(H,41,45)(H2,37,39,40)/t24-,27-,28+,35+,52-/m0/s1
• InChIKey: RTXNDNRIEJQUQL-PPDRUXNXSA-N
• XLogP: 6.49
• TPSA: 188.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.77
LogP ≤ 5	6.49
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-heptoxycarbonyloxyoxolan-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-heptoxycarbonyloxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 170943195) is 2-ethylbutyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-heptoxycarbonyloxyoxolan-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-heptoxycarbonyloxyoxolan-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-heptoxycarbonyloxyoxolan-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)OCCCCCCC.

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

The InChIKey is RTXNDNRIEJQUQL-PPDRUXNXSA-N. The full InChI is InChI=1S/C35H48FN6O9P/c1-6-10-11-12-16-19-46-34(44)49-27-20-28(42-23-38-29-30(37)39-33(36)40-31(29)42)50-35(27,9-4)22-48-52(45,51-26-17-14-13-15-18-26)41-24(5)32(43)47-21-25(7-2)8-3/h4,13-15,17-18,23-25,27-28H,6-8,10-12,16,19-22H2,1-3,5H3,(H,41,45)(H2,37,39,40)/t24-,27-,28+,35+,52-/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-heptoxycarbonyloxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

2-ethylbutyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-heptoxycarbonyloxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 746.77 g/mol, XLogP of 6.49, 20 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-heptoxycarbonyloxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 170943195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).