[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[6-oxo-1-[2-[[[2-(2-trimethylsilylethoxycarbonylamino)acetyl]amino]methoxy]ethyl]purin-9-yl]oxolan-3-yl]oxy-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methoxy]phosphinothioyl]oxymethyl]-4-fluoro-5-[11-(2-trimethylsilylethoxycarbonyl)-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),4,7,9-tetraen-6-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium

C54H84F4N11O18P2SSi3+ — CID 174231952

About [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[6-oxo-1-[2-[[[2-(2-trimethylsilylethoxycarbonylamino)acetyl]amino]methoxy]ethyl]purin-9-yl]oxolan-3-yl]oxy-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methoxy]phosphinothioyl]oxymethyl]-4-fluoro-5-[11-(2-trimethylsilylethoxycarbonyl)-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),4,7,9-tetraen-6-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[6-oxo-1-[2-[[[2-(2-trimethylsilylethoxycarbonylamino)acetyl]amino]methoxy]ethyl]purin-9-yl]oxolan-3-yl]oxy-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methoxy]phosphinothioyl]oxymethyl]-4-fluoro-5-[11-(2-trimethylsilylethoxycarbonyl)-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),4,7,9-tetraen-6-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 174231952) has the molecular formula C54H84F4N11O18P2SSi3+ and a molecular weight of 1429.59 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[6-oxo-1-[2-[[[2-(2-trimethylsilylethoxycarbonylamino)acetyl]amino]methoxy]ethyl]purin-9-yl]oxolan-3-yl]oxy-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methoxy]phosphinothioyl]oxymethyl]-4-fluoro-5-[11-(2-trimethylsilylethoxycarbonyl)-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),4,7,9-tetraen-6-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[6-oxo-1-[2-[[[2-(2-trimethylsilylethoxycarbonylamino)acetyl]amino]methoxy]ethyl]purin-9-yl]oxolan-3-yl]oxy-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methoxy]phosphinothioyl]oxymethyl]-4-fluoro-5-[11-(2-trimethylsilylethoxycarbonyl)-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),4,7,9-tetraen-6-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
• PubChem CID: 174231952
• Molecular Formula: C54H84F4N11O18P2SSi3+
• Molecular Weight: 1429.59 g/mol
• Exact Mass: 1428.44
• IUPAC Name: [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[6-oxo-1-[2-[[[2-(2-trimethylsilylethoxycarbonylamino)acetyl]amino]methoxy]ethyl]purin-9-yl]oxolan-3-yl]oxy-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methoxy]phosphinothioyl]oxymethyl]-4-fluoro-5-[11-(2-trimethylsilylethoxycarbonyl)-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),4,7,9-tetraen-6-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
• SMILES: CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O[P@](=S)(OC[C@@H]2CCCN2C(=O)C(F)(F)F)OC[C@H]2O[C@@H](N3C=C4CCC5=C4C(=N3)C=NN(C(=O)OCC[Si](C)(C)C)C5)[C@H](F)[C@@H]2O[P+](=O)O)[C@H](n2cnc3c(=O)n(CCOCNC(=O)CNC(=O)OCC[Si](C)(C)C)cnc32)O[C@@H]1CO
• InChI: InChI=1S/C54H83F4N11O18P2SSi3/c1-53(2,3)93(10,11)87-44-37(27-70)83-49(67-31-60-42-46(67)61-30-65(47(42)72)17-18-78-32-62-39(71)24-59-51(74)79-19-21-91(4,5)6)45(44)86-89(90,81-28-35-13-12-16-66(35)50(73)54(56,57)58)82-29-38-43(85-88(76)77)41(55)48(84-38)68-25-33-14-15-34-26-69(63-23-36(64-68)40(33)34)52(75)80-20-22-92(7,8)9/h23,25,30-31,35,37-38,41,43-45,48-49,70H,12-22,24,26-29,32H2,1-11H3,(H2-,59,62,71,74,76,77)/p+1/t35-,37+,38+,41+,43+,44+,45+,48+,49+,89-/m0/s1
• InChIKey: AEVDKWSSKUBWDB-FULFBYMNSA-O
• XLogP: 6.74
• TPSA: 329.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 28
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1429.59
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

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 [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[6-oxo-1-[2-[[[2-(2-trimethylsilylethoxycarbonylamino)acetyl]amino]methoxy]ethyl]purin-9-yl]oxolan-3-yl]oxy-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methoxy]phosphinothioyl]oxymethyl]-4-fluoro-5-[11-(2-trimethylsilylethoxycarbonyl)-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),4,7,9-tetraen-6-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The IUPAC name of [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[6-oxo-1-[2-[[[2-(2-trimethylsilylethoxycarbonylamino)acetyl]amino]methoxy]ethyl]purin-9-yl]oxolan-3-yl]oxy-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methoxy]phosphinothioyl]oxymethyl]-4-fluoro-5-[11-(2-trimethylsilylethoxycarbonyl)-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),4,7,9-tetraen-6-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 174231952) is [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[6-oxo-1-[2-[[[2-(2-trimethylsilylethoxycarbonylamino)acetyl]amino]methoxy]ethyl]purin-9-yl]oxolan-3-yl]oxy-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methoxy]phosphinothioyl]oxymethyl]-4-fluoro-5-[11-(2-trimethylsilylethoxycarbonyl)-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),4,7,9-tetraen-6-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium.

What is the SMILES notation for [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[6-oxo-1-[2-[[[2-(2-trimethylsilylethoxycarbonylamino)acetyl]amino]methoxy]ethyl]purin-9-yl]oxolan-3-yl]oxy-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methoxy]phosphinothioyl]oxymethyl]-4-fluoro-5-[11-(2-trimethylsilylethoxycarbonyl)-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),4,7,9-tetraen-6-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The canonical SMILES for [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[6-oxo-1-[2-[[[2-(2-trimethylsilylethoxycarbonylamino)acetyl]amino]methoxy]ethyl]purin-9-yl]oxolan-3-yl]oxy-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methoxy]phosphinothioyl]oxymethyl]-4-fluoro-5-[11-(2-trimethylsilylethoxycarbonyl)-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),4,7,9-tetraen-6-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium is CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O[P@](=S)(OC[C@@H]2CCCN2C(=O)C(F)(F)F)OC[C@H]2O[C@@H](N3C=C4CCC5=C4C(=N3)C=NN(C(=O)OCC[Si](C)(C)C)C5)[C@H](F)[C@@H]2O[P+](=O)O)[C@H](n2cnc3c(=O)n(CCOCNC(=O)CNC(=O)OCC[Si](C)(C)C)cnc32)O[C@@H]1CO.

What is the InChIKey of [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[6-oxo-1-[2-[[[2-(2-trimethylsilylethoxycarbonylamino)acetyl]amino]methoxy]ethyl]purin-9-yl]oxolan-3-yl]oxy-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methoxy]phosphinothioyl]oxymethyl]-4-fluoro-5-[11-(2-trimethylsilylethoxycarbonyl)-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),4,7,9-tetraen-6-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The InChIKey is AEVDKWSSKUBWDB-FULFBYMNSA-O. The full InChI is InChI=1S/C54H83F4N11O18P2SSi3/c1-53(2,3)93(10,11)87-44-37(27-70)83-49(67-31-60-42-46(67)61-30-65(47(42)72)17-18-78-32-62-39(71)24-59-51(74)79-19-21-91(4,5)6)45(44)86-89(90,81-28-35-13-12-16-66(35)50(73)54(56,57)58)82-29-38-43(85-88(76)77)41(55)48(84-38)68-25-33-14-15-34-26-69(63-23-36(64-68)40(33)34)52(75)80-20-22-92(7,8)9/h23,25,30-31,35,37-38,41,43-45,48-49,70H,12-22,24,26-29,32H2,1-11H3,(H2-,59,62,71,74,76,77)/p+1/t35-,37+,38+,41+,43+,44+,45+,48+,49+,89-/m0/s1.

What are the key properties of [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[6-oxo-1-[2-[[[2-(2-trimethylsilylethoxycarbonylamino)acetyl]amino]methoxy]ethyl]purin-9-yl]oxolan-3-yl]oxy-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methoxy]phosphinothioyl]oxymethyl]-4-fluoro-5-[11-(2-trimethylsilylethoxycarbonyl)-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),4,7,9-tetraen-6-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[6-oxo-1-[2-[[[2-(2-trimethylsilylethoxycarbonylamino)acetyl]amino]methoxy]ethyl]purin-9-yl]oxolan-3-yl]oxy-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methoxy]phosphinothioyl]oxymethyl]-4-fluoro-5-[11-(2-trimethylsilylethoxycarbonyl)-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),4,7,9-tetraen-6-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 1429.59 g/mol, XLogP of 6.74, 28 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[6-oxo-1-[2-[[[2-(2-trimethylsilylethoxycarbonylamino)acetyl]amino]methoxy]ethyl]purin-9-yl]oxolan-3-yl]oxy-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methoxy]phosphinothioyl]oxymethyl]-4-fluoro-5-[11-(2-trimethylsilylethoxycarbonyl)-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),4,7,9-tetraen-6-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 174231952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).