cyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C30H36F2N5O8P — CID 90251446

About cyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

cyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 90251446) has the molecular formula C30H36F2N5O8P and a molecular weight of 663.62 g/mol. Its IUPAC name is cyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 90251446
• Molecular Formula: C30H36F2N5O8P
• Molecular Weight: 663.62 g/mol
• Exact Mass: 663.23
• IUPAC Name: cyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C#C[C@]1(F)[C@H](n2cnc3c(OCC)nc(C)nc32)O[C@](F)(COP(=O)(NC(C)C(=O)OC2CCCCC2)Oc2ccccc2)[C@H]1O
• InChI: InChI=1S/C30H36F2N5O8P/c1-5-29(31)27(39)30(32,44-28(29)37-18-33-23-24(37)34-20(4)35-25(23)41-6-2)17-42-46(40,45-22-15-11-8-12-16-22)36-19(3)26(38)43-21-13-9-7-10-14-21/h1,8,11-12,15-16,18-19,21,27-28,39H,6-7,9-10,13-14,17H2,2-4H3,(H,36,40)/t19?,27-,28+,29+,30+,46?/m0/s1
• InChIKey: VWLXECWHMAVJCF-AYQVBBPLSA-N
• XLogP: 4.49
• TPSA: 156.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.62
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of cyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 90251446) is cyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for cyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C#C[C@]1(F)[C@H](n2cnc3c(OCC)nc(C)nc32)O[C@](F)(COP(=O)(NC(C)C(=O)OC2CCCCC2)Oc2ccccc2)[C@H]1O.

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

The InChIKey is VWLXECWHMAVJCF-AYQVBBPLSA-N. The full InChI is InChI=1S/C30H36F2N5O8P/c1-5-29(31)27(39)30(32,44-28(29)37-18-33-23-24(37)34-20(4)35-25(23)41-6-2)17-42-46(40,45-22-15-11-8-12-16-22)36-19(3)26(38)43-21-13-9-7-10-14-21/h1,8,11-12,15-16,18-19,21,27-28,39H,6-7,9-10,13-14,17H2,2-4H3,(H,36,40)/t19?,27-,28+,29+,30+,46?/m0/s1.

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

cyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 663.62 g/mol, XLogP of 4.49, 12 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-methylpurin-9-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 90251446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).