2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C35H42FN6O7P — CID 158000946

About 2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 158000946) has the molecular formula C35H42FN6O7P and a molecular weight of 708.73 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 158000946
• Molecular Formula: C35H42FN6O7P
• Molecular Weight: 708.73 g/mol
• Exact Mass: 708.28
• IUPAC Name: 2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: C#C[C@@]1(F)[C@H](O)[C@@H](COP(=O)(N[C@H](C)C(=O)OCC(C)(C)C)Oc2cccc3ccccc23)O[C@H]1n1cnc2c(N(C)C3CC3)nc(C)nc21
• InChI: InChI=1S/C35H42FN6O7P/c1-8-35(36)29(43)27(48-33(35)42-20-37-28-30(41(7)24-16-17-24)38-22(3)39-31(28)42)18-47-50(45,40-21(2)32(44)46-19-34(4,5)6)49-26-15-11-13-23-12-9-10-14-25(23)26/h1,9-15,20-21,24,27,29,33,43H,16-19H2,2-7H3,(H,40,45)/t21-,27-,29-,33-,35-,50?/m1/s1
• InChIKey: TYSSNVSNWFZGCU-ZTKXAMQYSA-N
• XLogP: 5.26
• TPSA: 150.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.73
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of 2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 158000946) is 2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for 2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is C#C[C@@]1(F)[C@H](O)[C@@H](COP(=O)(N[C@H](C)C(=O)OCC(C)(C)C)Oc2cccc3ccccc23)O[C@H]1n1cnc2c(N(C)C3CC3)nc(C)nc21.

What is the InChIKey of 2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is TYSSNVSNWFZGCU-ZTKXAMQYSA-N. The full InChI is InChI=1S/C35H42FN6O7P/c1-8-35(36)29(43)27(48-33(35)42-20-37-28-30(41(7)24-16-17-24)38-22(3)39-31(28)42)18-47-50(45,40-21(2)32(44)46-19-34(4,5)6)49-26-15-11-13-23-12-9-10-14-25(23)26/h1,9-15,20-21,24,27,29,33,43H,16-19H2,2-7H3,(H,40,45)/t21-,27-,29-,33-,35-,50?/m1/s1.

What are the key properties of 2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 708.73 g/mol, XLogP of 5.26, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 158000946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).