cyclohexyl 2-[[[(1S,3R,4R,5S,6S)-3-(2-amino-6-ethoxypurin-9-yl)-4-ethynyl-1-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate

C29H34FN6O9P — CID 134255705

About cyclohexyl 2-[[[(1S,3R,4R,5S,6S)-3-(2-amino-6-ethoxypurin-9-yl)-4-ethynyl-1-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate

cyclohexyl 2-[[[(1S,3R,4R,5S,6S)-3-(2-amino-6-ethoxypurin-9-yl)-4-ethynyl-1-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 134255705) has the molecular formula C29H34FN6O9P and a molecular weight of 660.60 g/mol. Its IUPAC name is cyclohexyl 2-[[[(1S,3R,4R,5S,6S)-3-(2-amino-6-ethoxypurin-9-yl)-4-ethynyl-1-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl 2-[[[(1S,3R,4R,5S,6S)-3-(2-amino-6-ethoxypurin-9-yl)-4-ethynyl-1-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 134255705
• Molecular Formula: C29H34FN6O9P
• Molecular Weight: 660.60 g/mol
• Exact Mass: 660.21
• IUPAC Name: cyclohexyl 2-[[[(1S,3R,4R,5S,6S)-3-(2-amino-6-ethoxypurin-9-yl)-4-ethynyl-1-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C#C[C@]1(O)[C@H](n2cnc3c(OCC)nc(N)nc32)O[C@]2(F)[C@@H](O[P@](=O)(NC(C)C(=O)OC3CCCCC3)Oc3ccccc3)[C@]12O
• InChI: InChI=1S/C29H34FN6O9P/c1-4-27(38)25(36-16-32-20-21(36)33-26(31)34-22(20)41-5-2)43-29(30)24(28(27,29)39)45-46(40,44-19-14-10-7-11-15-19)35-17(3)23(37)42-18-12-8-6-9-13-18/h1,7,10-11,14-18,24-25,38-39H,5-6,8-9,12-13H2,2-3H3,(H,35,40)(H2,31,33,34)/t17?,24-,25+,27-,28-,29+,46-/m0/s1
• InChIKey: BGUVUAWPVRFVLJ-QBNSVKQUSA-N
• XLogP: 2.54
• TPSA: 202.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.60
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 2-[[[(1S,3R,4R,5S,6S)-3-(2-amino-6-ethoxypurin-9-yl)-4-ethynyl-1-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of cyclohexyl 2-[[[(1S,3R,4R,5S,6S)-3-(2-amino-6-ethoxypurin-9-yl)-4-ethynyl-1-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate (CID 134255705) is cyclohexyl 2-[[[(1S,3R,4R,5S,6S)-3-(2-amino-6-ethoxypurin-9-yl)-4-ethynyl-1-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for cyclohexyl 2-[[[(1S,3R,4R,5S,6S)-3-(2-amino-6-ethoxypurin-9-yl)-4-ethynyl-1-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for cyclohexyl 2-[[[(1S,3R,4R,5S,6S)-3-(2-amino-6-ethoxypurin-9-yl)-4-ethynyl-1-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate is C#C[C@]1(O)[C@H](n2cnc3c(OCC)nc(N)nc32)O[C@]2(F)[C@@H](O[P@](=O)(NC(C)C(=O)OC3CCCCC3)Oc3ccccc3)[C@]12O.

What is the InChIKey of cyclohexyl 2-[[[(1S,3R,4R,5S,6S)-3-(2-amino-6-ethoxypurin-9-yl)-4-ethynyl-1-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is BGUVUAWPVRFVLJ-QBNSVKQUSA-N. The full InChI is InChI=1S/C29H34FN6O9P/c1-4-27(38)25(36-16-32-20-21(36)33-26(31)34-22(20)41-5-2)43-29(30)24(28(27,29)39)45-46(40,44-19-14-10-7-11-15-19)35-17(3)23(37)42-18-12-8-6-9-13-18/h1,7,10-11,14-18,24-25,38-39H,5-6,8-9,12-13H2,2-3H3,(H,35,40)(H2,31,33,34)/t17?,24-,25+,27-,28-,29+,46-/m0/s1.

What are the key properties of cyclohexyl 2-[[[(1S,3R,4R,5S,6S)-3-(2-amino-6-ethoxypurin-9-yl)-4-ethynyl-1-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

cyclohexyl 2-[[[(1S,3R,4R,5S,6S)-3-(2-amino-6-ethoxypurin-9-yl)-4-ethynyl-1-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 660.60 g/mol, XLogP of 2.54, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-[[[(1S,3R,4R,5S,6S)-3-(2-amino-6-ethoxypurin-9-yl)-4-ethynyl-1-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 134255705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).