3-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(1S,2R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-nitrophenyl)ethyl]imidazo[1,2-a]purin-9-one

C40H49ClN11O10PSSi — CID 153461756

IUPAC3-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(1S,2R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-nitrophenyl)ethyl]imidazo[1,2-a]purin-9-one
SMILES[C-]#[N+]CCOP(=S)(OC[C@H]1CC(n2cnc3c(Cl)ncnc32)[C@@H]1CO)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1n1cnc2c(=O)n3ccn(CCc4ccc([N+](=O)[O-])cc4)c3nc21
InChIInChI=1S/C40H49ClN11O10PSSi/c1-40(2,3)65(5,6)62-32-29(19-54)60-38(51-23-46-31-36(51)47-39-48(14-15-49(39)37(31)55)13-11-24-7-9-26(10-8-24)52(56)57)33(32)61-63(64,58-16-12-42-4)59-20-25-17-28(27(25)18-53)50-22-45-30-34(41)43-21-44-35(30)50/h7-10,14-15,21-23,25,27-29,32-33,38,53-54H,11-13,16-20H2,1-3,5-6H3/t25-,27-,28?,29-,32-,33-,38-,63?/m1/s1
InChIKeyVRNOXEJYMYGUPU-ILGKHJMKSA-N
MW970.48 g/mol
LogP5.50
Rot. Bonds18

About 3-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(1S,2R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-nitrophenyl)ethyl]imidazo[1,2-a]purin-9-one

3-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(1S,2R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-nitrophenyl)ethyl]imidazo[1,2-a]purin-9-one (PubChem CID 153461756) has the molecular formula C40H49ClN11O10PSSi and a molecular weight of 970.48 g/mol. Its IUPAC name is 3-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(1S,2R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-nitrophenyl)ethyl]imidazo[1,2-a]purin-9-one.

Molecular Properties

Compound Name3-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(1S,2R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-nitrophenyl)ethyl]imidazo[1,2-a]purin-9-one
PubChem CID153461756
Molecular FormulaC40H49ClN11O10PSSi
Molecular Weight970.48 g/mol
Exact Mass969.26
IUPAC Name3-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(1S,2R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-nitrophenyl)ethyl]imidazo[1,2-a]purin-9-one
SMILES[C-]#[N+]CCOP(=S)(OC[C@H]1CC(n2cnc3c(Cl)ncnc32)[C@@H]1CO)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1n1cnc2c(=O)n3ccn(CCc4ccc([N+](=O)[O-])cc4)c3nc21
InChIInChI=1S/C40H49ClN11O10PSSi/c1-40(2,3)65(5,6)62-32-29(19-54)60-38(51-23-46-31-36(51)47-39-48(14-15-49(39)37(31)55)13-11-24-7-9-26(10-8-24)52(56)57)33(32)61-63(64,58-16-12-42-4)59-20-25-17-28(27(25)18-53)50-22-45-30-34(41)43-21-44-35(30)50/h7-10,14-15,21-23,25,27-29,32-33,38,53-54H,11-13,16-20H2,1-3,5-6H3/t25-,27-,28?,29-,32-,33-,38-,63?/m1/s1
InChIKeyVRNOXEJYMYGUPU-ILGKHJMKSA-N
XLogP5.50
TPSA234.83 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500970.48
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-[5-[2-(4-nitrophenyl)ethyl]-9-oxoimidazo[1,2-a]purin-3-yl]oxolan-3-yl]oxyphosphanyloxypropanenitrile
CID 165036939
[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(6-chloropurin-9-yl)oxolan-2-yl]methanol
CID 174009285
3-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphinothioyl]oxypropanenitrile
CID 155061282
[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen carbonate
CID 157217520
[5-[[[3-(6-benzamidopurin-9-yl)-5-(hydroxymethyl)-2-methylcyclopentyl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxido-oxophosphanium
CID 158883668
methyl 1-[(2R,3R,4R,5R)-4-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(cyanomethoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]benzotriazole-4-carboxylate
CID 167196614
[(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-[1-(2-benzoyloxyethyl)-6-oxopurin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 162693614
[(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
[(1R,2S,3R,5R)-5-[[[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-2-fluoro-3-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium
CID 155752955
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
CID 136802514
(2R,3R,4S,5R)-2-[2-amino-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolane-3,4-diol
CID 6912808
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-(7-oxo-6H-imidazo[4,5-d]pyridazin-3-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 140856535

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(1S,2R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-nitrophenyl)ethyl]imidazo[1,2-a]purin-9-one?
The IUPAC name of 3-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(1S,2R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-nitrophenyl)ethyl]imidazo[1,2-a]purin-9-one (CID 153461756) is 3-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(1S,2R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-nitrophenyl)ethyl]imidazo[1,2-a]purin-9-one.
What is the SMILES notation for 3-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(1S,2R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-nitrophenyl)ethyl]imidazo[1,2-a]purin-9-one?
The canonical SMILES for 3-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(1S,2R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-nitrophenyl)ethyl]imidazo[1,2-a]purin-9-one is [C-]#[N+]CCOP(=S)(OC[C@H]1CC(n2cnc3c(Cl)ncnc32)[C@@H]1CO)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1n1cnc2c(=O)n3ccn(CCc4ccc([N+](=O)[O-])cc4)c3nc21.
What is the InChIKey of 3-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(1S,2R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-nitrophenyl)ethyl]imidazo[1,2-a]purin-9-one?
The InChIKey is VRNOXEJYMYGUPU-ILGKHJMKSA-N. The full InChI is InChI=1S/C40H49ClN11O10PSSi/c1-40(2,3)65(5,6)62-32-29(19-54)60-38(51-23-46-31-36(51)47-39-48(14-15-49(39)37(31)55)13-11-24-7-9-26(10-8-24)52(56)57)33(32)61-63(64,58-16-12-42-4)59-20-25-17-28(27(25)18-53)50-22-45-30-34(41)43-21-44-35(30)50/h7-10,14-15,21-23,25,27-29,32-33,38,53-54H,11-13,16-20H2,1-3,5-6H3/t25-,27-,28?,29-,32-,33-,38-,63?/m1/s1.
What are the key properties of 3-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(1S,2R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-nitrophenyl)ethyl]imidazo[1,2-a]purin-9-one?
3-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(1S,2R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-nitrophenyl)ethyl]imidazo[1,2-a]purin-9-one has a molecular weight of 970.48 g/mol, XLogP of 5.50, 18 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(1S,2R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-nitrophenyl)ethyl]imidazo[1,2-a]purin-9-one is sourced from PubChem (CID 153461756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).