disodium;2-trimethylsilylethyl N-[2-[2-[9-[(2R,3R,4R,5R)-3-[[(2R)-1-acetylpyrrolidin-2-yl]methoxy-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-phosphonatooxolan-2-yl]methoxy]phosphinothioyl]oxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]ethoxymethylamino]-2-oxoethyl]carbamate

C51H73FN12Na2O17P2SSi2 — CID 164599511

About disodium;2-trimethylsilylethyl N-[2-[2-[9-[(2R,3R,4R,5R)-3-[[(2R)-1-acetylpyrrolidin-2-yl]methoxy-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-phosphonatooxolan-2-yl]methoxy]phosphinothioyl]oxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]ethoxymethylamino]-2-oxoethyl]carbamate

disodium;2-trimethylsilylethyl N-[2-[2-[9-[(2R,3R,4R,5R)-3-[[(2R)-1-acetylpyrrolidin-2-yl]methoxy-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-phosphonatooxolan-2-yl]methoxy]phosphinothioyl]oxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]ethoxymethylamino]-2-oxoethyl]carbamate (PubChem CID 164599511) has the molecular formula C51H73FN12Na2O17P2SSi2 and a molecular weight of 1341.38 g/mol. Its IUPAC name is disodium;2-trimethylsilylethyl N-[2-[2-[9-[(2R,3R,4R,5R)-3-[[(2R)-1-acetylpyrrolidin-2-yl]methoxy-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-phosphonatooxolan-2-yl]methoxy]phosphinothioyl]oxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]ethoxymethylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: disodium;2-trimethylsilylethyl N-[2-[2-[9-[(2R,3R,4R,5R)-3-[[(2R)-1-acetylpyrrolidin-2-yl]methoxy-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-phosphonatooxolan-2-yl]methoxy]phosphinothioyl]oxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]ethoxymethylamino]-2-oxoethyl]carbamate
• PubChem CID: 164599511
• Molecular Formula: C51H73FN12Na2O17P2SSi2
• Molecular Weight: 1341.38 g/mol
• Exact Mass: 1340.37
• IUPAC Name: disodium;2-trimethylsilylethyl N-[2-[2-[9-[(2R,3R,4R,5R)-3-[[(2R)-1-acetylpyrrolidin-2-yl]methoxy-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-phosphonatooxolan-2-yl]methoxy]phosphinothioyl]oxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]ethoxymethylamino]-2-oxoethyl]carbamate
• SMILES: CC(=O)N1CCC[C@@H]1CO[P@@](=S)(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)[C@@H]1P(=O)([O-])[O-])O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1n1cnc2c(=O)n(CCOCNC(=O)CNC(=O)OCC[Si](C)(C)C)cnc21.[Na+].[Na+]
• InChI: InChI=1S/C51H75FN12O17P2SSi2.2Na/c1-31(66)62-17-13-16-33(62)24-76-83(84,77-25-35-42(82(71,72)73)37(52)48(79-35)63-28-56-38-43(54-26-55-44(38)63)60-46(68)32-14-11-10-12-15-32)80-41-40(81-86(8,9)51(2,3)4)34(23-65)78-49(41)64-29-57-39-45(64)58-27-61(47(39)69)18-19-74-30-59-36(67)22-53-50(70)75-20-21-85(5,6)7;;/h10-12,14-15,26-29,33-35,37,40-42,48-49,65H,13,16-25,30H2,1-9H3,(H,53,70)(H,59,67)(H2,71,72,73)(H,54,55,60,68);;/q;2*+1/p-2/t33-,34-,35-,37+,40-,41-,42-,48-,49-,83-;;/m1../s1
• InChIKey: XITGDFQXKKVJLM-FFUAYRBHSA-L
• XLogP: -2.70
• TPSA: 361.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 26
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1341.38
LogP ≤ 5	-2.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;2-trimethylsilylethyl N-[2-[2-[9-[(2R,3R,4R,5R)-3-[[(2R)-1-acetylpyrrolidin-2-yl]methoxy-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-phosphonatooxolan-2-yl]methoxy]phosphinothioyl]oxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]ethoxymethylamino]-2-oxoethyl]carbamate?

The IUPAC name of disodium;2-trimethylsilylethyl N-[2-[2-[9-[(2R,3R,4R,5R)-3-[[(2R)-1-acetylpyrrolidin-2-yl]methoxy-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-phosphonatooxolan-2-yl]methoxy]phosphinothioyl]oxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]ethoxymethylamino]-2-oxoethyl]carbamate (CID 164599511) is disodium;2-trimethylsilylethyl N-[2-[2-[9-[(2R,3R,4R,5R)-3-[[(2R)-1-acetylpyrrolidin-2-yl]methoxy-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-phosphonatooxolan-2-yl]methoxy]phosphinothioyl]oxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]ethoxymethylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for disodium;2-trimethylsilylethyl N-[2-[2-[9-[(2R,3R,4R,5R)-3-[[(2R)-1-acetylpyrrolidin-2-yl]methoxy-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-phosphonatooxolan-2-yl]methoxy]phosphinothioyl]oxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]ethoxymethylamino]-2-oxoethyl]carbamate?

The canonical SMILES for disodium;2-trimethylsilylethyl N-[2-[2-[9-[(2R,3R,4R,5R)-3-[[(2R)-1-acetylpyrrolidin-2-yl]methoxy-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-phosphonatooxolan-2-yl]methoxy]phosphinothioyl]oxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]ethoxymethylamino]-2-oxoethyl]carbamate is CC(=O)N1CCC[C@@H]1CO[P@@](=S)(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)[C@@H]1P(=O)([O-])[O-])O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1n1cnc2c(=O)n(CCOCNC(=O)CNC(=O)OCC[Si](C)(C)C)cnc21.[Na+].[Na+].

What is the InChIKey of disodium;2-trimethylsilylethyl N-[2-[2-[9-[(2R,3R,4R,5R)-3-[[(2R)-1-acetylpyrrolidin-2-yl]methoxy-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-phosphonatooxolan-2-yl]methoxy]phosphinothioyl]oxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]ethoxymethylamino]-2-oxoethyl]carbamate?

The InChIKey is XITGDFQXKKVJLM-FFUAYRBHSA-L. The full InChI is InChI=1S/C51H75FN12O17P2SSi2.2Na/c1-31(66)62-17-13-16-33(62)24-76-83(84,77-25-35-42(82(71,72)73)37(52)48(79-35)63-28-56-38-43(54-26-55-44(38)63)60-46(68)32-14-11-10-12-15-32)80-41-40(81-86(8,9)51(2,3)4)34(23-65)78-49(41)64-29-57-39-45(64)58-27-61(47(39)69)18-19-74-30-59-36(67)22-53-50(70)75-20-21-85(5,6)7;;/h10-12,14-15,26-29,33-35,37,40-42,48-49,65H,13,16-25,30H2,1-9H3,(H,53,70)(H,59,67)(H2,71,72,73)(H,54,55,60,68);;/q;2*+1/p-2/t33-,34-,35-,37+,40-,41-,42-,48-,49-,83-;;/m1../s1.

What are the key properties of disodium;2-trimethylsilylethyl N-[2-[2-[9-[(2R,3R,4R,5R)-3-[[(2R)-1-acetylpyrrolidin-2-yl]methoxy-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-phosphonatooxolan-2-yl]methoxy]phosphinothioyl]oxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]ethoxymethylamino]-2-oxoethyl]carbamate?

disodium;2-trimethylsilylethyl N-[2-[2-[9-[(2R,3R,4R,5R)-3-[[(2R)-1-acetylpyrrolidin-2-yl]methoxy-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-phosphonatooxolan-2-yl]methoxy]phosphinothioyl]oxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]ethoxymethylamino]-2-oxoethyl]carbamate has a molecular weight of 1341.38 g/mol, XLogP of -2.70, 26 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-trimethylsilylethyl N-[2-[2-[9-[(2R,3R,4R,5R)-3-[[(2R)-1-acetylpyrrolidin-2-yl]methoxy-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-phosphonatooxolan-2-yl]methoxy]phosphinothioyl]oxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]ethoxymethylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 164599511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).