[(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

C48H50FN10O13P2S+ — CID 153488512

IUPAC[(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
SMILES[C-]#[N+]CCOP(=S)(OCCn1c(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)nc2cc(C(N)=O)cnc21)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](O[P+](=O)O)[C@@H]1F
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(75,68-21-19-51-3)69-22-20-58-37(54-35-23-29(41(50)60)24-52-42(35)58)26-67-48(30-9-7-6-8-10-30,31-11-15-33(65-4)16-12-31)32-13-17-34(66-5)18-14-32/h6-18,23-24,27-28,36,38,40,46H,19-22,25-26H2,1-2,4-5H3,(H4-,50,55,56,57,60,61,62,63,64)/p+1/t36-,38-,40-,46-,74?/m1/s1
InChIKeyKZPUCMYRJVHGDU-UKRFJLMTSA-O
MW1088.00 g/mol
LogP6.25
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-isocyanoethoxy)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-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 153488512) 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-isocyanoethoxy)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-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
PubChem CID153488512
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-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILES[C-]#[N+]CCOP(=S)(OCCn1c(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)nc2cc(C(N)=O)cnc21)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](O[P+](=O)O)[C@@H]1F
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(75,68-21-19-51-3)69-22-20-58-37(54-35-23-29(41(50)60)24-52-42(35)58)26-67-48(30-9-7-6-8-10-30,31-11-15-33(65-4)16-12-31)32-13-17-34(66-5)18-14-32/h6-18,23-24,27-28,36,38,40,46H,19-22,25-26H2,1-2,4-5H3,(H4-,50,55,56,57,60,61,62,63,64)/p+1/t36-,38-,40-,46-,74?/m1/s1
InChIKeyKZPUCMYRJVHGDU-UKRFJLMTSA-O
XLogP6.25
TPSA281.97 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001088.00
LogP ≤ 56.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
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
[(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
CID 153488546
CID 153488546
[(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
hydroxy-[(2R,3R,5S)-5-[[2-[8-(hydroxymethyl)purin-9-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxophosphanium
CID 153488566
[(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,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
[(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
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
[(2R,3S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxo-phenoxyphosphanium
CID 146629148

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-isocyanoethoxy)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-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 153488512) is [(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.
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-isocyanoethoxy)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-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium is [C-]#[N+]CCOP(=S)(OCCn1c(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)nc2cc(C(N)=O)cnc21)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](O[P+](=O)O)[C@@H]1F.
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-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The InChIKey is KZPUCMYRJVHGDU-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(75,68-21-19-51-3)69-22-20-58-37(54-35-23-29(41(50)60)24-52-42(35)58)26-67-48(30-9-7-6-8-10-30,31-11-15-33(65-4)16-12-31)32-13-17-34(66-5)18-14-32/h6-18,23-24,27-28,36,38,40,46H,19-22,25-26H2,1-2,4-5H3,(H4-,50,55,56,57,60,61,62,63,64)/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-isocyanoethoxy)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-isocyanoethoxy)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 6.25, 24 rotatable bonds, 4 hydrogen bond donors, and 19 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-isocyanoethoxy)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 153488512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).