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

C29H39F2N6O8P — CID 137454095

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

cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]methylamino]propanoate (PubChem CID 137454095) has the molecular formula C29H39F2N6O8P and a molecular weight of 668.64 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]methylamino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]methylamino]propanoate
• PubChem CID: 137454095
• Molecular Formula: C29H39F2N6O8P
• Molecular Weight: 668.64 g/mol
• Exact Mass: 668.25
• IUPAC Name: cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]methylamino]propanoate
• SMILES: CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(CN[C@@H](C)C(=O)OC2CCCCC2)Oc2ccccc2)[C@@H](O)[C@@]1(C)F
• InChI: InChI=1S/C29H39F2N6O8P/c1-4-41-23-21-22(35-27(32)36-23)37(16-33-21)26-28(3,30)25(39)29(31,44-26)15-42-46(40,45-20-13-9-6-10-14-20)17-34-18(2)24(38)43-19-11-7-5-8-12-19/h6,9-10,13-14,16,18-19,25-26,34,39H,4-5,7-8,11-12,15,17H2,1-3H3,(H2,32,35,36)/t18-,25-,26+,28+,29+,46?/m0/s1
• InChIKey: OKOQFVASZITEDA-HVQBEFEJSA-N
• XLogP: 4.19
• TPSA: 182.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• 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	14

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,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]methylamino]propanoate?

The IUPAC name of cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]methylamino]propanoate (CID 137454095) is cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]methylamino]propanoate.

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

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

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

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

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

cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]methylamino]propanoate has a molecular weight of 668.64 g/mol, XLogP of 4.19, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]methylamino]propanoate is sourced from PubChem (CID 137454095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).