propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C29H34F2N5O8P — CID 118880230

About propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 118880230) has the molecular formula C29H34F2N5O8P and a molecular weight of 649.59 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 118880230
• Molecular Formula: C29H34F2N5O8P
• Molecular Weight: 649.59 g/mol
• Exact Mass: 649.21
• IUPAC Name: propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: CCOc1nc(C)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(NC(C)C(=O)OC(C)C)Oc2cccc3ccccc23)[C@@H](O)[C@H]1F
• InChI: InChI=1S/C29H34F2N5O8P/c1-6-40-26-23-25(33-18(5)34-26)36(15-32-23)27-22(30)24(37)29(31,43-27)14-41-45(39,35-17(4)28(38)42-16(2)3)44-21-13-9-11-19-10-7-8-12-20(19)21/h7-13,15-17,22,24,27,37H,6,14H2,1-5H3,(H,35,39)/t17?,22-,24+,27-,29-,45?/m1/s1
• InChIKey: IBYFJNIGFGBPLG-GNJBYUPHSA-N
• XLogP: 4.71
• TPSA: 156.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.59
LogP ≤ 5	4.71
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 propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 118880230) is propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is CCOc1nc(C)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(NC(C)C(=O)OC(C)C)Oc2cccc3ccccc23)[C@@H](O)[C@H]1F.

What is the InChIKey of propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is IBYFJNIGFGBPLG-GNJBYUPHSA-N. The full InChI is InChI=1S/C29H34F2N5O8P/c1-6-40-26-23-25(33-18(5)34-26)36(15-32-23)27-22(30)24(37)29(31,43-27)14-41-45(39,35-17(4)28(38)42-16(2)3)44-21-13-9-11-19-10-7-8-12-20(19)21/h7-13,15-17,22,24,27,37H,6,14H2,1-5H3,(H,35,39)/t17?,22-,24+,27-,29-,45?/m1/s1.

What are the key properties of propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 649.59 g/mol, XLogP of 4.71, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 118880230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).