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

C28H38F2N5O8P — CID 90251419

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

pentan-3-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 90251419) has the molecular formula C28H38F2N5O8P and a molecular weight of 641.61 g/mol. Its IUPAC name is pentan-3-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: pentan-3-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 90251419
• Molecular Formula: C28H38F2N5O8P
• Molecular Weight: 641.61 g/mol
• Exact Mass: 641.24
• IUPAC Name: pentan-3-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOc1nc(C)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(NC(C)C(=O)OC(CC)CC)Oc2ccccc2)[C@@H](O)[C@@]1(C)F
• InChI: InChI=1S/C28H38F2N5O8P/c1-7-19(8-2)41-24(36)17(4)34-44(38,43-20-13-11-10-12-14-20)40-15-28(30)25(37)27(6,29)26(42-28)35-16-31-21-22(35)32-18(5)33-23(21)39-9-3/h10-14,16-17,19,25-26,37H,7-9,15H2,1-6H3,(H,34,38)/t17?,25-,26+,27+,28+,44?/m0/s1
• InChIKey: YTXHCPWBTLCUTF-ONIHUQKLSA-N
• XLogP: 4.73
• TPSA: 156.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.61
LogP ≤ 5	4.73
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 pentan-3-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of pentan-3-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 90251419) is pentan-3-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for pentan-3-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOc1nc(C)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(NC(C)C(=O)OC(CC)CC)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.

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

The InChIKey is YTXHCPWBTLCUTF-ONIHUQKLSA-N. The full InChI is InChI=1S/C28H38F2N5O8P/c1-7-19(8-2)41-24(36)17(4)34-44(38,43-20-13-11-10-12-14-20)40-15-28(30)25(37)27(6,29)26(42-28)35-16-31-21-22(35)32-18(5)33-23(21)39-9-3/h10-14,16-17,19,25-26,37H,7-9,15H2,1-6H3,(H,34,38)/t17?,25-,26+,27+,28+,44?/m0/s1.

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

pentan-3-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 641.61 g/mol, XLogP of 4.73, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for pentan-3-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 90251419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).