2,2-dimethylpropyl 2-[[[(2S,3S)-5-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3,4-dihydroxy-3H-furan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C26H34FN6O9P — CID 90248140

About 2,2-dimethylpropyl 2-[[[(2S,3S)-5-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3,4-dihydroxy-3H-furan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2,2-dimethylpropyl 2-[[[(2S,3S)-5-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3,4-dihydroxy-3H-furan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 90248140) has the molecular formula C26H34FN6O9P and a molecular weight of 624.56 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[[[(2S,3S)-5-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3,4-dihydroxy-3H-furan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl 2-[[[(2S,3S)-5-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3,4-dihydroxy-3H-furan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 90248140
• Molecular Formula: C26H34FN6O9P
• Molecular Weight: 624.56 g/mol
• Exact Mass: 624.21
• IUPAC Name: 2,2-dimethylpropyl 2-[[[(2S,3S)-5-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3,4-dihydroxy-3H-furan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOc1nc(N)nc2c1ncn2C1=C(O)[C@H](O)[C@@](F)(COP(=O)(NC(C)C(=O)OCC(C)(C)C)Oc2ccccc2)O1
• InChI: InChI=1S/C26H34FN6O9P/c1-6-38-21-17-20(30-24(28)31-21)33(14-29-17)22-18(34)19(35)26(27,41-22)13-40-43(37,42-16-10-8-7-9-11-16)32-15(2)23(36)39-12-25(3,4)5/h7-11,14-15,19,34-35H,6,12-13H2,1-5H3,(H,32,37)(H2,28,30,31)/t15?,19-,26+,43?/m0/s1
• InChIKey: RSMOJTBJGJTLIO-SHWIBFKVSA-N
• XLogP: 3.32
• TPSA: 202.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.56
LogP ≤ 5	3.32
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-[[[(2S,3S)-5-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3,4-dihydroxy-3H-furan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 2,2-dimethylpropyl 2-[[[(2S,3S)-5-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3,4-dihydroxy-3H-furan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 90248140) is 2,2-dimethylpropyl 2-[[[(2S,3S)-5-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3,4-dihydroxy-3H-furan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2,2-dimethylpropyl 2-[[[(2S,3S)-5-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3,4-dihydroxy-3H-furan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for 2,2-dimethylpropyl 2-[[[(2S,3S)-5-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3,4-dihydroxy-3H-furan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOc1nc(N)nc2c1ncn2C1=C(O)[C@H](O)[C@@](F)(COP(=O)(NC(C)C(=O)OCC(C)(C)C)Oc2ccccc2)O1.

What is the InChIKey of 2,2-dimethylpropyl 2-[[[(2S,3S)-5-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3,4-dihydroxy-3H-furan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is RSMOJTBJGJTLIO-SHWIBFKVSA-N. The full InChI is InChI=1S/C26H34FN6O9P/c1-6-38-21-17-20(30-24(28)31-21)33(14-29-17)22-18(34)19(35)26(27,41-22)13-40-43(37,42-16-10-8-7-9-11-16)32-15(2)23(36)39-12-25(3,4)5/h7-11,14-15,19,34-35H,6,12-13H2,1-5H3,(H,32,37)(H2,28,30,31)/t15?,19-,26+,43?/m0/s1.

What are the key properties of 2,2-dimethylpropyl 2-[[[(2S,3S)-5-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3,4-dihydroxy-3H-furan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

2,2-dimethylpropyl 2-[[[(2S,3S)-5-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3,4-dihydroxy-3H-furan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 624.56 g/mol, XLogP of 3.32, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl 2-[[[(2S,3S)-5-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3,4-dihydroxy-3H-furan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 90248140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).