[(2R,3S,4R,5R)-5-[[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-carbamoylimidazo[4,5-b]pyridin-3-yl]ethoxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium

C48H50FN10O13P2S+ — CID 146503065

IUPAC[(2R,3S,4R,5R)-5-[[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-carbamoylimidazo[4,5-b]pyridin-3-yl]ethoxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESCOc1ccc(C(OCc2nc3cc(C(N)=O)cnc3n2CCOP(=S)(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](O[P+](=O)O)[C@@H]2F)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C48H49FN10O13P2S/c1-28(2)44(61)56-47-55-43-39(45(62)57-47)53-27-59(43)46-40(72-73(63)64)38(49)36(71-46)25-70-74(75,68-21-8-19-50)69-22-20-58-37(54-35-23-29(41(51)60)24-52-42(35)58)26-67-48(30-9-6-5-7-10-30,31-11-15-33(65-3)16-12-31)32-13-17-34(66-4)18-14-32/h5-7,9-18,23-24,27-28,36,38,40,46H,8,20-22,25-26H2,1-4H3,(H4-,51,55,56,57,60,61,62,63,64)/p+1/t36-,38-,40-,46-,74?/m1/s1
InChIKeyWLAXYIFBSYRGBG-UKRFJLMTSA-O
MW1088.00 g/mol
LogP6.24
Rot. Bonds24

About [(2R,3S,4R,5R)-5-[[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-carbamoylimidazo[4,5-b]pyridin-3-yl]ethoxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,3S,4R,5R)-5-[[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-carbamoylimidazo[4,5-b]pyridin-3-yl]ethoxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 146503065) has the molecular formula C48H50FN10O13P2S+ and a molecular weight of 1088.00 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-carbamoylimidazo[4,5-b]pyridin-3-yl]ethoxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-carbamoylimidazo[4,5-b]pyridin-3-yl]ethoxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
PubChem CID146503065
Molecular FormulaC48H50FN10O13P2S+
Molecular Weight1088.00 g/mol
Exact Mass1087.27
IUPAC Name[(2R,3S,4R,5R)-5-[[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-carbamoylimidazo[4,5-b]pyridin-3-yl]ethoxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESCOc1ccc(C(OCc2nc3cc(C(N)=O)cnc3n2CCOP(=S)(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](O[P+](=O)O)[C@@H]2F)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C48H49FN10O13P2S/c1-28(2)44(61)56-47-55-43-39(45(62)57-47)53-27-59(43)46-40(72-73(63)64)38(49)36(71-46)25-70-74(75,68-21-8-19-50)69-22-20-58-37(54-35-23-29(41(51)60)24-52-42(35)58)26-67-48(30-9-6-5-7-10-30,31-11-15-33(65-3)16-12-31)32-13-17-34(66-4)18-14-32/h5-7,9-18,23-24,27-28,36,38,40,46H,8,20-22,25-26H2,1-4H3,(H4-,51,55,56,57,60,61,62,63,64)/p+1/t36-,38-,40-,46-,74?/m1/s1
InChIKeyWLAXYIFBSYRGBG-UKRFJLMTSA-O
XLogP6.24
TPSA301.40 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001088.00
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-5-[[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-carbamoylimidazo[4,5-b]pyridin-3-yl]ethoxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-[[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-carbamoylimidazo[4,5-b]pyridin-3-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 153488512
CID 153488494
CID 153488494
[(2R,3S,4R,5R)-5-[[2-[6-chloro-2-(hydroxymethyl)imidazo[4,5-b]pyridin-3-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 153488681
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy(methyl)phosphinothioyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135451897
[(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 155034217
[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 146629155
[(2R,3S,4R,5R)-5-(2-cyanoethoxyphosphanyloxymethyl)-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 137123178
N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 138113643
[(2R,3R,4R,5R)-4-(benzoyloxymethyl)-5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 3-(trifluoromethyl)benzoate
CID 135507738
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 135442210
[(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-[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-carbamoylimidazo[4,5-b]pyridin-3-yl]ethoxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The IUPAC name of [(2R,3S,4R,5R)-5-[[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-carbamoylimidazo[4,5-b]pyridin-3-yl]ethoxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 146503065) is [(2R,3S,4R,5R)-5-[[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-carbamoylimidazo[4,5-b]pyridin-3-yl]ethoxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-carbamoylimidazo[4,5-b]pyridin-3-yl]ethoxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The canonical SMILES for [(2R,3S,4R,5R)-5-[[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-carbamoylimidazo[4,5-b]pyridin-3-yl]ethoxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium is COc1ccc(C(OCc2nc3cc(C(N)=O)cnc3n2CCOP(=S)(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](O[P+](=O)O)[C@@H]2F)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2R,3S,4R,5R)-5-[[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-carbamoylimidazo[4,5-b]pyridin-3-yl]ethoxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The InChIKey is WLAXYIFBSYRGBG-UKRFJLMTSA-O. The full InChI is InChI=1S/C48H49FN10O13P2S/c1-28(2)44(61)56-47-55-43-39(45(62)57-47)53-27-59(43)46-40(72-73(63)64)38(49)36(71-46)25-70-74(75,68-21-8-19-50)69-22-20-58-37(54-35-23-29(41(51)60)24-52-42(35)58)26-67-48(30-9-6-5-7-10-30,31-11-15-33(65-3)16-12-31)32-13-17-34(66-4)18-14-32/h5-7,9-18,23-24,27-28,36,38,40,46H,8,20-22,25-26H2,1-4H3,(H4-,51,55,56,57,60,61,62,63,64)/p+1/t36-,38-,40-,46-,74?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-carbamoylimidazo[4,5-b]pyridin-3-yl]ethoxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?
[(2R,3S,4R,5R)-5-[[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-carbamoylimidazo[4,5-b]pyridin-3-yl]ethoxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 1088.00 g/mol, XLogP of 6.24, 24 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-carbamoylimidazo[4,5-b]pyridin-3-yl]ethoxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 146503065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).