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

C29H40F2N5O8P — CID 118672976

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

cyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methyl-4,5-dihydropurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 118672976) has the molecular formula C29H40F2N5O8P and a molecular weight of 655.64 g/mol. Its IUPAC name is cyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methyl-4,5-dihydropurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methyl-4,5-dihydropurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 118672976
• Molecular Formula: C29H40F2N5O8P
• Molecular Weight: 655.64 g/mol
• Exact Mass: 655.26
• IUPAC Name: cyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methyl-4,5-dihydropurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOC1=NC(C)=NC2C1N=CN2[C@@H]1O[C@](F)(COP(=O)(NC(C)C(=O)OC2CCCCC2)Oc2ccccc2)[C@@H](O)[C@@]1(C)F
• InChI: InChI=1S/C29H40F2N5O8P/c1-5-40-24-22-23(33-19(3)34-24)36(17-32-22)27-28(4,30)26(38)29(31,43-27)16-41-45(39,44-21-14-10-7-11-15-21)35-18(2)25(37)42-20-12-8-6-9-13-20/h7,10-11,14-15,17-18,20,22-23,26-27,38H,5-6,8-9,12-13,16H2,1-4H3,(H,35,39)/t18?,22?,23?,26-,27+,28+,29+,45?/m0/s1
• InChIKey: KUBRTWCRRWABPF-RUWOOYHKSA-N
• XLogP: 4.06
• TPSA: 152.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.64
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of cyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methyl-4,5-dihydropurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 118672976) is cyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methyl-4,5-dihydropurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for cyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methyl-4,5-dihydropurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOC1=NC(C)=NC2C1N=CN2[C@@H]1O[C@](F)(COP(=O)(NC(C)C(=O)OC2CCCCC2)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.

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

The InChIKey is KUBRTWCRRWABPF-RUWOOYHKSA-N. The full InChI is InChI=1S/C29H40F2N5O8P/c1-5-40-24-22-23(33-19(3)34-24)36(17-32-22)27-28(4,30)26(38)29(31,43-27)16-41-45(39,44-21-14-10-7-11-15-21)35-18(2)25(37)42-20-12-8-6-9-13-20/h7,10-11,14-15,17-18,20,22-23,26-27,38H,5-6,8-9,12-13,16H2,1-4H3,(H,35,39)/t18?,22?,23?,26-,27+,28+,29+,45?/m0/s1.

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

cyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methyl-4,5-dihydropurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 655.64 g/mol, XLogP of 4.06, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methyl-4,5-dihydropurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 118672976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).