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

C31H39F2N6O8P — CID 123308381

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

2,2-dimethylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 123308381) has the molecular formula C31H39F2N6O8P and a molecular weight of 692.66 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 123308381
• Molecular Formula: C31H39F2N6O8P
• Molecular Weight: 692.66 g/mol
• Exact Mass: 692.25
• IUPAC Name: 2,2-dimethylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: CCOc1nc(N)nc2c1ncn2C1OC(F)(COP(=O)(NC(C)C(=O)OCC(C)(C)C)Oc2cccc3ccccc23)C(O)C1(C)F
• InChI: InChI=1S/C31H39F2N6O8P/c1-7-43-24-22-23(36-28(34)37-24)39(17-35-22)27-30(6,32)26(41)31(33,46-27)16-45-48(42,38-18(2)25(40)44-15-29(3,4)5)47-21-14-10-12-19-11-8-9-13-20(19)21/h8-14,17-18,26-27,41H,7,15-16H2,1-6H3,(H,38,42)(H2,34,36,37)
• InChIKey: LMCARYPSYXEKAP-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 182.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.66
LogP ≤ 5	5.02
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 2,2-dimethylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of 2,2-dimethylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 123308381) is 2,2-dimethylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

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

The canonical SMILES for 2,2-dimethylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is CCOc1nc(N)nc2c1ncn2C1OC(F)(COP(=O)(NC(C)C(=O)OCC(C)(C)C)Oc2cccc3ccccc23)C(O)C1(C)F.

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

The InChIKey is LMCARYPSYXEKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F2N6O8P/c1-7-43-24-22-23(36-28(34)37-24)39(17-35-22)27-30(6,32)26(41)31(33,46-27)16-45-48(42,38-18(2)25(40)44-15-29(3,4)5)47-21-14-10-12-19-11-8-9-13-20(19)21/h8-14,17-18,26-27,41H,7,15-16H2,1-6H3,(H,38,42)(H2,34,36,37).

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

2,2-dimethylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 692.66 g/mol, XLogP of 5.02, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123308381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).