[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl] hydrogen phosphate

C37H48FN10O11PSSi — CID 153455360

About [(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl] hydrogen phosphate

[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl] hydrogen phosphate (PubChem CID 153455360) has the molecular formula C37H48FN10O11PSSi and a molecular weight of 918.97 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl] hydrogen phosphate
• PubChem CID: 153455360
• Molecular Formula: C37H48FN10O11PSSi
• Molecular Weight: 918.97 g/mol
• Exact Mass: 918.27
• IUPAC Name: [(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl] hydrogen phosphate
• SMILES: CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2S[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](F)[C@@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C37H48FN10O11PSSi/c1-18(2)31(51)45-36-44-30-24(33(53)46-36)42-17-48(30)35-27(26(21(13-49)61-35)59-62(6,7)37(3,4)5)58-60(54,55)56-14-20-25(50)22(38)34(57-20)47-16-41-23-28(39-15-40-29(23)47)43-32(52)19-11-9-8-10-12-19/h8-12,15-18,20-22,25-27,34-35,49-50H,13-14H2,1-7H3,(H,54,55)(H,39,40,43,52)(H2,44,45,46,51,53)/t20-,21-,22+,25-,26-,27-,34-,35-/m1/s1
• InChIKey: AEJGTWSQDLVESE-WZMWEJJNSA-N
• XLogP: 3.90
• TPSA: 280.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.97
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl] hydrogen phosphate?

The IUPAC name of [(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl] hydrogen phosphate (CID 153455360) is [(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl] hydrogen phosphate.

What is the SMILES notation for [(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl] hydrogen phosphate?

The canonical SMILES for [(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl] hydrogen phosphate is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2S[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](F)[C@@H]2O)c(=O)[nH]1.

What is the InChIKey of [(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl] hydrogen phosphate?

The InChIKey is AEJGTWSQDLVESE-WZMWEJJNSA-N. The full InChI is InChI=1S/C37H48FN10O11PSSi/c1-18(2)31(51)45-36-44-30-24(33(53)46-36)42-17-48(30)35-27(26(21(13-49)61-35)59-62(6,7)37(3,4)5)58-60(54,55)56-14-20-25(50)22(38)34(57-20)47-16-41-23-28(39-15-40-29(23)47)43-32(52)19-11-9-8-10-12-19/h8-12,15-18,20-22,25-27,34-35,49-50H,13-14H2,1-7H3,(H,54,55)(H,39,40,43,52)(H2,44,45,46,51,53)/t20-,21-,22+,25-,26-,27-,34-,35-/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl] hydrogen phosphate?

[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl] hydrogen phosphate has a molecular weight of 918.97 g/mol, XLogP of 3.90, 14 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 153455360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).