2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(naphthalen-1-yloxysulfanylmethyl)phosphinothioyl]amino]propanoate

C33H41FN7O6PS2 — CID 139294362

About 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(naphthalen-1-yloxysulfanylmethyl)phosphinothioyl]amino]propanoate

2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(naphthalen-1-yloxysulfanylmethyl)phosphinothioyl]amino]propanoate (PubChem CID 139294362) has the molecular formula C33H41FN7O6PS2 and a molecular weight of 745.84 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(naphthalen-1-yloxysulfanylmethyl)phosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(naphthalen-1-yloxysulfanylmethyl)phosphinothioyl]amino]propanoate
• PubChem CID: 139294362
• Molecular Formula: C33H41FN7O6PS2
• Molecular Weight: 745.84 g/mol
• Exact Mass: 745.23
• IUPAC Name: 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(naphthalen-1-yloxysulfanylmethyl)phosphinothioyl]amino]propanoate
• SMILES: C#C[C@@]1(F)[C@H](O)[C@@H](COP(=S)(CSOc2cccc3ccccc23)N[C@@H](C)C(=O)OCC(C)(C)C)O[C@H]1n1cnc2c(N(C)C)nc(N)nc21
• InChI: InChI=1S/C33H41FN7O6PS2/c1-8-33(34)26(42)24(46-30(33)41-18-36-25-27(40(6)7)37-31(35)38-28(25)41)16-45-48(49,39-20(2)29(43)44-17-32(3,4)5)19-50-47-23-15-11-13-21-12-9-10-14-22(21)23/h1,9-15,18,20,24,26,30,42H,16-17,19H2,2-7H3,(H,39,49)(H2,35,37,38)/t20-,24+,26+,30+,33+,48?/m0/s1
• InChIKey: ISRSVTUXZQKJMV-OQCWZMJQSA-N
• XLogP: 4.81
• TPSA: 159.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.84
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(naphthalen-1-yloxysulfanylmethyl)phosphinothioyl]amino]propanoate?

The IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(naphthalen-1-yloxysulfanylmethyl)phosphinothioyl]amino]propanoate (CID 139294362) is 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(naphthalen-1-yloxysulfanylmethyl)phosphinothioyl]amino]propanoate.

What is the SMILES notation for 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(naphthalen-1-yloxysulfanylmethyl)phosphinothioyl]amino]propanoate?

The canonical SMILES for 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(naphthalen-1-yloxysulfanylmethyl)phosphinothioyl]amino]propanoate is C#C[C@@]1(F)[C@H](O)[C@@H](COP(=S)(CSOc2cccc3ccccc23)N[C@@H](C)C(=O)OCC(C)(C)C)O[C@H]1n1cnc2c(N(C)C)nc(N)nc21.

What is the InChIKey of 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(naphthalen-1-yloxysulfanylmethyl)phosphinothioyl]amino]propanoate?

The InChIKey is ISRSVTUXZQKJMV-OQCWZMJQSA-N. The full InChI is InChI=1S/C33H41FN7O6PS2/c1-8-33(34)26(42)24(46-30(33)41-18-36-25-27(40(6)7)37-31(35)38-28(25)41)16-45-48(49,39-20(2)29(43)44-17-32(3,4)5)19-50-47-23-15-11-13-21-12-9-10-14-22(21)23/h1,9-15,18,20,24,26,30,42H,16-17,19H2,2-7H3,(H,39,49)(H2,35,37,38)/t20-,24+,26+,30+,33+,48?/m0/s1.

What are the key properties of 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(naphthalen-1-yloxysulfanylmethyl)phosphinothioyl]amino]propanoate?

2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(naphthalen-1-yloxysulfanylmethyl)phosphinothioyl]amino]propanoate has a molecular weight of 745.84 g/mol, XLogP of 4.81, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(naphthalen-1-yloxysulfanylmethyl)phosphinothioyl]amino]propanoate is sourced from PubChem (CID 139294362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).