cyclohexyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]propanoate

C27H32FN6O7P — CID 166026851

About cyclohexyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]propanoate

cyclohexyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 166026851) has the molecular formula C27H32FN6O7P and a molecular weight of 602.56 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 166026851
• Molecular Formula: C27H32FN6O7P
• Molecular Weight: 602.56 g/mol
• Exact Mass: 602.21
• IUPAC Name: cyclohexyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O[P@@](=O)(N[C@@H](C)C(=O)OC1CCCCC1)Oc1ccccc1
• InChI: InChI=1S/C27H32FN6O7P/c1-3-27(15-35)20(14-21(39-27)34-16-30-22-23(29)31-26(28)32-24(22)34)41-42(37,40-19-12-8-5-9-13-19)33-17(2)25(36)38-18-10-6-4-7-11-18/h1,5,8-9,12-13,16-18,20-21,35H,4,6-7,10-11,14-15H2,2H3,(H,33,37)(H2,29,31,32)/t17-,20-,21+,27+,42+/m0/s1
• InChIKey: UBMGEFHJKDTWOX-FMFYELQHSA-N
• XLogP: 3.26
• TPSA: 172.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.56
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of cyclohexyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]propanoate (CID 166026851) is cyclohexyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for cyclohexyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for cyclohexyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]propanoate is C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O[P@@](=O)(N[C@@H](C)C(=O)OC1CCCCC1)Oc1ccccc1.

What is the InChIKey of cyclohexyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is UBMGEFHJKDTWOX-FMFYELQHSA-N. The full InChI is InChI=1S/C27H32FN6O7P/c1-3-27(15-35)20(14-21(39-27)34-16-30-22-23(29)31-26(28)32-24(22)34)41-42(37,40-19-12-8-5-9-13-19)33-17(2)25(36)38-18-10-6-4-7-11-18/h1,5,8-9,12-13,16-18,20-21,35H,4,6-7,10-11,14-15H2,2H3,(H,33,37)(H2,29,31,32)/t17-,20-,21+,27+,42+/m0/s1.

What are the key properties of cyclohexyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]propanoate?

cyclohexyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 602.56 g/mol, XLogP of 3.26, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166026851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).