[(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

C42H59N10O13P2SSi2+ — CID 140856535

IUPAC[(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
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[P+](=O)O)[C@@H](COP(=S)(OCCC#N)O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]2n2cnc3c(=O)[nH]ncc32)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C42H58N10O13P2SSi2/c1-41(2,3)69(7,8)64-32-27(20-53)60-39(51-23-46-29-26(51)19-48-50-38(29)55)33(32)63-67(68,58-18-14-17-43)59-21-28-31(62-66(56)57)34(65-70(9,10)42(4,5)6)40(61-28)52-24-47-30-35(44-22-45-36(30)52)49-37(54)25-15-12-11-13-16-25/h11-13,15-16,19,22-24,27-28,31-34,39-40,53H,14,18,20-21H2,1-10H3,(H2-,44,45,49,50,54,55,56,57)/p+1/t27-,28-,31-,32-,33-,34-,39-,40-,67?/m1/s1
InChIKeyJGTRRLLFRPBLKB-WKHFDUOBSA-O
MW1062.18 g/mol
LogP6.37
Rot. Bonds19

About [(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

[(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 (PubChem CID 140856535) has the molecular formula C42H59N10O13P2SSi2+ and a molecular weight of 1062.18 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID140856535
Molecular FormulaC42H59N10O13P2SSi2+
Molecular Weight1062.18 g/mol
Exact Mass1061.30
IUPAC Name[(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
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[P+](=O)O)[C@@H](COP(=S)(OCCC#N)O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]2n2cnc3c(=O)[nH]ncc32)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C42H58N10O13P2SSi2/c1-41(2,3)69(7,8)64-32-27(20-53)60-39(51-23-46-29-26(51)19-48-50-38(29)55)33(32)63-67(68,58-18-14-17-43)59-21-28-31(62-66(56)57)34(65-70(9,10)42(4,5)6)40(61-28)52-24-47-30-35(44-22-45-36(30)52)49-37(54)25-15-12-11-13-16-25/h11-13,15-16,19,22-24,27-28,31-34,39-40,53H,14,18,20-21H2,1-10H3,(H2-,44,45,49,50,54,55,56,57)/p+1/t27-,28-,31-,32-,33-,34-,39-,40-,67?/m1/s1
InChIKeyJGTRRLLFRPBLKB-WKHFDUOBSA-O
XLogP6.37
TPSA291.43 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001062.18
LogP ≤ 56.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

N-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 162474866
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 134395473
N-[9-[(3R,4R)-5-[[2-cyanoethoxy-[(3R,4R)-4-fluoro-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-[2-cyanoethoxy(hydroxy)phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide
CID 137167768
N-[9-[(3R,4R)-5-[[2-cyanoethoxy-[(3R,4R)-4-fluoro-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide
CID 137167763
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(4-methylbenzotriazol-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 164736292
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl] 4-oxopentanoate
CID 139415915
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate
CID 145444381
[(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
N-[9-[(2R,3R,4S,5S)-5-[[[[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-3-yl]amino]-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-3,4-dimethyloxolan-2-yl]purin-6-yl]benzamide
CID 158532216
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] carbamate
CID 169201587
[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
CID 142538795
[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 129081134

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[P+](=O)O)[C@@H](COP(=S)(OCCC#N)O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]2n2cnc3c(=O)[nH]ncc32)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21.
What is the InChIKey of [(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?
The InChIKey is JGTRRLLFRPBLKB-WKHFDUOBSA-O. The full InChI is InChI=1S/C42H58N10O13P2SSi2/c1-41(2,3)69(7,8)64-32-27(20-53)60-39(51-23-46-29-26(51)19-48-50-38(29)55)33(32)63-67(68,58-18-14-17-43)59-21-28-31(62-66(56)57)34(65-70(9,10)42(4,5)6)40(61-28)52-24-47-30-35(44-22-45-36(30)52)49-37(54)25-15-12-11-13-16-25/h11-13,15-16,19,22-24,27-28,31-34,39-40,53H,14,18,20-21H2,1-10H3,(H2-,44,45,49,50,54,55,56,57)/p+1/t27-,28-,31-,32-,33-,34-,39-,40-,67?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1062.18 g/mol, XLogP of 6.37, 19 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 140856535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).