[(2R,4S,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methoxy-oxophosphanium;bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane

C₄₂H₅₃N₅O₈PS₁₃Si+ — CID 157219820

About [(2R,4S,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methoxy-oxophosphanium;bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane

[(2R,4S,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methoxy-oxophosphanium;bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane (PubChem CID 157219820) has the molecular formula C₄₂H₅₃N₅O₈PS₁₃Si+ and a molecular weight of 1231.84 g/mol. Its IUPAC name is [(2R,4S,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methoxy-oxophosphanium;bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane.

Molecular Properties

• Compound Name: [(2R,4S,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methoxy-oxophosphanium;bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
• PubChem CID: 157219820
• Molecular Formula: C₄₂H₅₃N₅O₈PS₁₃Si+
• Molecular Weight: 1231.84 g/mol
• Exact Mass: 1229.98
• IUPAC Name: [(2R,4S,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methoxy-oxophosphanium;bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
• SMILES: CO[P+](=O)OC1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(c2ccccc2)(c2ccc(C)cc2)c2ccc(C)cc2)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21.S=S=S=S=S=S=S=S=S=S=S=S=S
• InChI: InChI=1S/C42H52N5O8PSi.S13/c1-26(2)37(48)45-40-44-36-33(38(49)46-40)43-25-47(36)39-35(54-56(50)51-8)34(55-57(9,10)41(5,6)7)32(53-39)24-52-42(29-14-12-11-13-15-29,30-20-16-27(3)17-21-30)31-22-18-28(4)19-23-31;1-3-5-7-9-11-13-12-10-8-6-4-2/h11-23,25-26,32,34-35,39H,24H2,1-10H3,(H-,44,45,46,48,49);/p+1/t32-,34+,35?,39-;/m1./s1
• InChIKey: NRHIEAQKSKVCMB-ZRZYXVCXSA-O
• XLogP: 8.29
• TPSA: 155.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1231.84
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methoxy-oxophosphanium;bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?

The IUPAC name of [(2R,4S,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methoxy-oxophosphanium;bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane (CID 157219820) is [(2R,4S,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methoxy-oxophosphanium;bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane.

What is the SMILES notation for [(2R,4S,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methoxy-oxophosphanium;bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?

The canonical SMILES for [(2R,4S,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methoxy-oxophosphanium;bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane is CO[P+](=O)OC1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(c2ccccc2)(c2ccc(C)cc2)c2ccc(C)cc2)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21.S=S=S=S=S=S=S=S=S=S=S=S=S.

What is the InChIKey of [(2R,4S,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methoxy-oxophosphanium;bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?

The InChIKey is NRHIEAQKSKVCMB-ZRZYXVCXSA-O. The full InChI is InChI=1S/C42H52N5O8PSi.S13/c1-26(2)37(48)45-40-44-36-33(38(49)46-40)43-25-47(36)39-35(54-56(50)51-8)34(55-57(9,10)41(5,6)7)32(53-39)24-52-42(29-14-12-11-13-15-29,30-20-16-27(3)17-21-30)31-22-18-28(4)19-23-31;1-3-5-7-9-11-13-12-10-8-6-4-2/h11-23,25-26,32,34-35,39H,24H2,1-10H3,(H-,44,45,46,48,49);/p+1/t32-,34+,35?,39-;/m1./s1.

What are the key properties of [(2R,4S,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methoxy-oxophosphanium;bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?

[(2R,4S,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methoxy-oxophosphanium;bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane has a molecular weight of 1231.84 g/mol, XLogP of 8.29, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methoxy-oxophosphanium;bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane is sourced from PubChem (CID 157219820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157219820 — identifiers, structure, computed properties (public domain)

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