[(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

IUPAC[(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
SMILESCO[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
InChIInChI=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
InChIKeyNRHIEAQKSKVCMB-ZRZYXVCXSA-O
MW1231.84 g/mol
LogP8.29
Rot. Bonds14

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 CID157219820
Molecular FormulaC42H53N5O8PS13Si+
Molecular Weight1231.84 g/mol
Exact Mass1229.98
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
SMILESCO[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
InChIInChI=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
InChIKeyNRHIEAQKSKVCMB-ZRZYXVCXSA-O
XLogP8.29
TPSA155.89 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001231.84
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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'}

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;N-[9-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 158085659
N-[9-[(3S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 171699315
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy](113C)methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy(2,3,4,5-13C4)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropan(15N)amide
CID 135470486
[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
CID 170904947
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137225718
[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxido-oxophosphanium
CID 140772408
N-[9-[(3S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 171699523
[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(1-oxoisoquinolin-2-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 162769552
N-[9-[(2R,3R,4S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxythiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 174232706
N-[9-[(1R,2S,3R,4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 155685279
N-[9-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137159100
N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136710870

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).