2-methylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-3-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C30H37F2N6O8P — CID 123922637

About 2-methylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-3-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

2-methylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-3-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 123922637) has the molecular formula C30H37F2N6O8P and a molecular weight of 678.63 g/mol. Its IUPAC name is 2-methylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-3-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-methylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-3-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 123922637
• Molecular Formula: C30H37F2N6O8P
• Molecular Weight: 678.63 g/mol
• Exact Mass: 678.24
• IUPAC Name: 2-methylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-3-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: CCOc1nc(N)nc2c1ncn2C1OC(F)(COP(=O)(NC(C)C(=O)OCC(C)C)Oc2cccc3ccccc23)C(C)(O)C1F
• InChI: InChI=1S/C30H37F2N6O8P/c1-6-42-25-22-24(35-28(33)36-25)38(16-34-22)26-23(31)29(5,40)30(32,45-26)15-44-47(41,37-18(4)27(39)43-14-17(2)3)46-21-13-9-11-19-10-7-8-12-20(19)21/h7-13,16-18,23,26,40H,6,14-15H2,1-5H3,(H,37,41)(H2,33,35,36)
• InChIKey: BPKCXPLWFIBVAT-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 182.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.63
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-3-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of 2-methylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-3-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 123922637) is 2-methylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-3-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2-methylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-3-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for 2-methylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-3-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is CCOc1nc(N)nc2c1ncn2C1OC(F)(COP(=O)(NC(C)C(=O)OCC(C)C)Oc2cccc3ccccc23)C(C)(O)C1F.

What is the InChIKey of 2-methylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-3-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is BPKCXPLWFIBVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N6O8P/c1-6-42-25-22-24(35-28(33)36-25)38(16-34-22)26-23(31)29(5,40)30(32,45-26)15-44-47(41,37-18(4)27(39)43-14-17(2)3)46-21-13-9-11-19-10-7-8-12-20(19)21/h7-13,16-18,23,26,40H,6,14-15H2,1-5H3,(H,37,41)(H2,33,35,36).

What are the key properties of 2-methylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-3-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

2-methylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-3-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 678.63 g/mol, XLogP of 4.63, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-3-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123922637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).