2,2-dimethylpropyl 2-[[[2-[(2-amino-6-ethoxypurin-9-yl)methoxy]-2-fluoro-3,4-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate

C27H40FN6O9P — CID 123827939

About 2,2-dimethylpropyl 2-[[[2-[(2-amino-6-ethoxypurin-9-yl)methoxy]-2-fluoro-3,4-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate

2,2-dimethylpropyl 2-[[[2-[(2-amino-6-ethoxypurin-9-yl)methoxy]-2-fluoro-3,4-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 123827939) has the molecular formula C27H40FN6O9P and a molecular weight of 642.62 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[[[2-[(2-amino-6-ethoxypurin-9-yl)methoxy]-2-fluoro-3,4-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl 2-[[[2-[(2-amino-6-ethoxypurin-9-yl)methoxy]-2-fluoro-3,4-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 123827939
• Molecular Formula: C27H40FN6O9P
• Molecular Weight: 642.62 g/mol
• Exact Mass: 642.26
• IUPAC Name: 2,2-dimethylpropyl 2-[[[2-[(2-amino-6-ethoxypurin-9-yl)methoxy]-2-fluoro-3,4-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOc1nc(N)nc2c1ncn2COC(F)(COP(=O)(NC(C)C(=O)OCC(C)(C)C)Oc1ccccc1)C(O)C(C)O
• InChI: InChI=1S/C27H40FN6O9P/c1-7-39-23-20-22(31-25(29)32-23)34(15-30-20)16-41-27(28,21(36)18(3)35)14-42-44(38,43-19-11-9-8-10-12-19)33-17(2)24(37)40-13-26(4,5)6/h8-12,15,17-18,21,35-36H,7,13-14,16H2,1-6H3,(H,33,38)(H2,29,31,32)
• InChIKey: MQTZTUFHYFIUKK-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 202.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.62
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-[[[2-[(2-amino-6-ethoxypurin-9-yl)methoxy]-2-fluoro-3,4-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 2,2-dimethylpropyl 2-[[[2-[(2-amino-6-ethoxypurin-9-yl)methoxy]-2-fluoro-3,4-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate (CID 123827939) is 2,2-dimethylpropyl 2-[[[2-[(2-amino-6-ethoxypurin-9-yl)methoxy]-2-fluoro-3,4-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2,2-dimethylpropyl 2-[[[2-[(2-amino-6-ethoxypurin-9-yl)methoxy]-2-fluoro-3,4-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for 2,2-dimethylpropyl 2-[[[2-[(2-amino-6-ethoxypurin-9-yl)methoxy]-2-fluoro-3,4-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate is CCOc1nc(N)nc2c1ncn2COC(F)(COP(=O)(NC(C)C(=O)OCC(C)(C)C)Oc1ccccc1)C(O)C(C)O.

What is the InChIKey of 2,2-dimethylpropyl 2-[[[2-[(2-amino-6-ethoxypurin-9-yl)methoxy]-2-fluoro-3,4-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is MQTZTUFHYFIUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40FN6O9P/c1-7-39-23-20-22(31-25(29)32-23)34(15-30-20)16-41-27(28,21(36)18(3)35)14-42-44(38,43-19-11-9-8-10-12-19)33-17(2)24(37)40-13-26(4,5)6/h8-12,15,17-18,21,35-36H,7,13-14,16H2,1-6H3,(H,33,38)(H2,29,31,32).

What are the key properties of 2,2-dimethylpropyl 2-[[[2-[(2-amino-6-ethoxypurin-9-yl)methoxy]-2-fluoro-3,4-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate?

2,2-dimethylpropyl 2-[[[2-[(2-amino-6-ethoxypurin-9-yl)methoxy]-2-fluoro-3,4-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 642.62 g/mol, XLogP of 2.96, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl 2-[[[2-[(2-amino-6-ethoxypurin-9-yl)methoxy]-2-fluoro-3,4-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123827939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).