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

C28H36ClN6O8P — CID 134255635

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

cyclohexyl (2S)-2-[[[(1R,4R,5S)-3-(2-amino-6-ethoxypurin-9-yl)-4-chloro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 134255635) has the molecular formula C28H36ClN6O8P and a molecular weight of 651.06 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[[(1R,4R,5S)-3-(2-amino-6-ethoxypurin-9-yl)-4-chloro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl (2S)-2-[[[(1R,4R,5S)-3-(2-amino-6-ethoxypurin-9-yl)-4-chloro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 134255635
• Molecular Formula: C28H36ClN6O8P
• Molecular Weight: 651.06 g/mol
• Exact Mass: 650.20
• IUPAC Name: cyclohexyl (2S)-2-[[[(1R,4R,5S)-3-(2-amino-6-ethoxypurin-9-yl)-4-chloro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOc1nc(N)nc2c1ncn2C1O[C@@H]2C(OP(=O)(N[C@@H](C)C(=O)OC3CCCCC3)Oc3ccccc3)[C@]2(O)[C@@]1(C)Cl
• InChI: InChI=1S/C28H36ClN6O8P/c1-4-39-23-19-22(32-26(30)33-23)35(15-31-19)25-27(3,29)28(37)20(41-25)21(28)43-44(38,42-18-13-9-6-10-14-18)34-16(2)24(36)40-17-11-7-5-8-12-17/h6,9-10,13-17,20-21,25,37H,4-5,7-8,11-12H2,1-3H3,(H,34,38)(H2,30,32,33)/t16-,20+,21?,25?,27-,28-,44?/m0/s1
• InChIKey: FUPIZTAUPORNOZ-RCDIBIHSSA-N
• XLogP: 3.87
• TPSA: 182.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.06
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-2-[[[(1R,4R,5S)-3-(2-amino-6-ethoxypurin-9-yl)-4-chloro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of cyclohexyl (2S)-2-[[[(1R,4R,5S)-3-(2-amino-6-ethoxypurin-9-yl)-4-chloro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate (CID 134255635) is cyclohexyl (2S)-2-[[[(1R,4R,5S)-3-(2-amino-6-ethoxypurin-9-yl)-4-chloro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for cyclohexyl (2S)-2-[[[(1R,4R,5S)-3-(2-amino-6-ethoxypurin-9-yl)-4-chloro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate is CCOc1nc(N)nc2c1ncn2C1O[C@@H]2C(OP(=O)(N[C@@H](C)C(=O)OC3CCCCC3)Oc3ccccc3)[C@]2(O)[C@@]1(C)Cl.

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

The InChIKey is FUPIZTAUPORNOZ-RCDIBIHSSA-N. The full InChI is InChI=1S/C28H36ClN6O8P/c1-4-39-23-19-22(32-26(30)33-23)35(15-31-19)25-27(3,29)28(37)20(41-25)21(28)43-44(38,42-18-13-9-6-10-14-18)34-16(2)24(36)40-17-11-7-5-8-12-17/h6,9-10,13-17,20-21,25,37H,4-5,7-8,11-12H2,1-3H3,(H,34,38)(H2,30,32,33)/t16-,20+,21?,25?,27-,28-,44?/m0/s1.

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

cyclohexyl (2S)-2-[[[(1R,4R,5S)-3-(2-amino-6-ethoxypurin-9-yl)-4-chloro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 651.06 g/mol, XLogP of 3.87, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2S)-2-[[[(1R,4R,5S)-3-(2-amino-6-ethoxypurin-9-yl)-4-chloro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 134255635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).