2,2-dimethylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

C27H38FN6O7PS — CID 123173919

About 2,2-dimethylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

2,2-dimethylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 123173919) has the molecular formula C27H38FN6O7PS and a molecular weight of 640.68 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• PubChem CID: 123173919
• Molecular Formula: C27H38FN6O7PS
• Molecular Weight: 640.68 g/mol
• Exact Mass: 640.22
• IUPAC Name: 2,2-dimethylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• SMILES: CCOc1nc(N)nc2c1ncn2C1OC(COP(=S)(NC(C)C(=O)OCC(C)(C)C)Oc2ccccc2)C(F)C1(C)O
• InChI: InChI=1S/C27H38FN6O7PS/c1-7-37-22-19-21(31-25(29)32-22)34(15-30-19)24-27(6,36)20(28)18(40-24)13-39-42(43,41-17-11-9-8-10-12-17)33-16(2)23(35)38-14-26(3,4)5/h8-12,15-16,18,20,24,36H,7,13-14H2,1-6H3,(H,33,43)(H2,29,31,32)
• InChIKey: NUAWUZHXBKIOEN-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 165.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.68
LogP ≤ 5	3.68
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)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The IUPAC name of 2,2-dimethylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 123173919) is 2,2-dimethylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

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

The canonical SMILES for 2,2-dimethylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is CCOc1nc(N)nc2c1ncn2C1OC(COP(=S)(NC(C)C(=O)OCC(C)(C)C)Oc2ccccc2)C(F)C1(C)O.

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

The InChIKey is NUAWUZHXBKIOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN6O7PS/c1-7-37-22-19-21(31-25(29)32-22)34(15-30-19)24-27(6,36)20(28)18(40-24)13-39-42(43,41-17-11-9-8-10-12-17)33-16(2)23(35)38-14-26(3,4)5/h8-12,15-16,18,20,24,36H,7,13-14H2,1-6H3,(H,33,43)(H2,29,31,32).

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

2,2-dimethylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 640.68 g/mol, XLogP of 3.68, 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)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 123173919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).