cyclohexyl (2S)-2-[[[(2S,3S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C29H39F2N6O8P — CID 118596174

About cyclohexyl (2S)-2-[[[(2S,3S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

cyclohexyl (2S)-2-[[[(2S,3S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 118596174) has the molecular formula C29H39F2N6O8P and a molecular weight of 668.64 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[[(2S,3S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl (2S)-2-[[[(2S,3S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 118596174
• Molecular Formula: C29H39F2N6O8P
• Molecular Weight: 668.64 g/mol
• Exact Mass: 668.25
• IUPAC Name: cyclohexyl (2S)-2-[[[(2S,3S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@](CF)(COP(=O)(N[C@@H](C)C(=O)OC2CCCCC2)Oc2ccccc2)[C@@H](F)[C@@]1(C)O
• InChI: InChI=1S/C29H39F2N6O8P/c1-4-41-23-21-22(34-27(32)35-23)37(17-33-21)26-28(3,39)25(31)29(15-30,44-26)16-42-46(40,45-20-13-9-6-10-14-20)36-18(2)24(38)43-19-11-7-5-8-12-19/h6,9-10,13-14,17-19,25-26,39H,4-5,7-8,11-12,15-16H2,1-3H3,(H,36,40)(H2,32,34,35)/t18-,25-,26+,28+,29+,46?/m0/s1
• InChIKey: XYZNPQUICZRWEX-HVQBEFEJSA-N
• XLogP: 4.19
• TPSA: 182.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.64
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-2-[[[(2S,3S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of cyclohexyl (2S)-2-[[[(2S,3S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 118596174) is cyclohexyl (2S)-2-[[[(2S,3S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for cyclohexyl (2S)-2-[[[(2S,3S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for cyclohexyl (2S)-2-[[[(2S,3S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@](CF)(COP(=O)(N[C@@H](C)C(=O)OC2CCCCC2)Oc2ccccc2)[C@@H](F)[C@@]1(C)O.

What is the InChIKey of cyclohexyl (2S)-2-[[[(2S,3S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is XYZNPQUICZRWEX-HVQBEFEJSA-N. The full InChI is InChI=1S/C29H39F2N6O8P/c1-4-41-23-21-22(34-27(32)35-23)37(17-33-21)26-28(3,39)25(31)29(15-30,44-26)16-42-46(40,45-20-13-9-6-10-14-20)36-18(2)24(38)43-19-11-7-5-8-12-19/h6,9-10,13-14,17-19,25-26,39H,4-5,7-8,11-12,15-16H2,1-3H3,(H,36,40)(H2,32,34,35)/t18-,25-,26+,28+,29+,46?/m0/s1.

What are the key properties of cyclohexyl (2S)-2-[[[(2S,3S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

cyclohexyl (2S)-2-[[[(2S,3S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 668.64 g/mol, XLogP of 4.19, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2S)-2-[[[(2S,3S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 118596174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).