N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-prop-2-enoxypurin-9-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide

C57H55F2N10O11PS — CID 135306148

IUPACN-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-prop-2-enoxypurin-9-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide
SMILESC=CCOc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=S)(OCCC#N)O[C@H]2[C@@H](F)[C@H](n3cnc4c(N(CC=C)C(=O)c5ccccc5)ncnc43)O[C@@H]2COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@@H](O)[C@H]1F
InChIInChI=1S/C57H55F2N10O11PS/c1-5-27-67(54(71)36-14-9-7-10-15-36)50-46-51(62-32-61-50)68(34-65-46)56-45(59)49(43(79-56)30-75-57(37-16-11-8-12-17-37,38-18-22-40(72-3)23-19-38)39-20-24-41(73-4)25-21-39)80-81(82,76-29-13-26-60)77-31-42-48(70)44(58)55(78-42)69-35-66-47-52(69)63-33-64-53(47)74-28-6-2/h5-12,14-25,32-35,42-45,48-49,55-56,70H,1-2,13,27-31H2,3-4H3/t42-,43-,44-,45-,48-,49-,55-,56-,81?/m1/s1
InChIKeyAELYXGREVDRCJX-WSXGJFRCSA-N
MW1157.16 g/mol
LogP8.48
Rot. Bonds25

About N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-prop-2-enoxypurin-9-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide

N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-prop-2-enoxypurin-9-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide (PubChem CID 135306148) has the molecular formula C57H55F2N10O11PS and a molecular weight of 1157.16 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-prop-2-enoxypurin-9-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-prop-2-enoxypurin-9-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide
PubChem CID135306148
Molecular FormulaC57H55F2N10O11PS
Molecular Weight1157.16 g/mol
Exact Mass1156.35
IUPAC NameN-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-prop-2-enoxypurin-9-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide
SMILESC=CCOc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=S)(OCCC#N)O[C@H]2[C@@H](F)[C@H](n3cnc4c(N(CC=C)C(=O)c5ccccc5)ncnc43)O[C@@H]2COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@@H](O)[C@H]1F
InChIInChI=1S/C57H55F2N10O11PS/c1-5-27-67(54(71)36-14-9-7-10-15-36)50-46-51(62-32-61-50)68(34-65-46)56-45(59)49(43(79-56)30-75-57(37-16-11-8-12-17-37,38-18-22-40(72-3)23-19-38)39-20-24-41(73-4)25-21-39)80-81(82,76-29-13-26-60)77-31-42-48(70)44(58)55(78-42)69-35-66-47-52(69)63-33-64-53(47)74-28-6-2/h5-12,14-25,32-35,42-45,48-49,55-56,70H,1-2,13,27-31H2,3-4H3/t42-,43-,44-,45-,48-,49-,55-,56-,81?/m1/s1
InChIKeyAELYXGREVDRCJX-WSXGJFRCSA-N
XLogP8.48
TPSA234.60 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001157.16
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-prop-2-enoxypurin-9-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide 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,3R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(dibenzoylamino)purin-9-yl]-4-fluorooxolan-3-yl] benzoate
CID 146403433
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
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(1S,2R,3R)-2-ethyl-3-imidazo[2,1-f]purin-3-ylcyclobutyl]methoxy]phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[[(1S,2R,3R)-2-ethyl-3-imidazo[2,1-f]purin-3-ylcyclobutyl]methoxy]phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 160640054
[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 159264295
(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(6-methylpurin-9-yl)oxolan-3-ol
CID 134322341
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxy)-4-hydroxyoxolan-2-yl]purin-6-yl]-2-phenoxyacetamide
CID 101439016
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
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]-N-[(4-tert-butylphenyl)methyl]benzamide
CID 54170183
[(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
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 102396861
N-[9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 14805376
N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 172642379

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-prop-2-enoxypurin-9-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide?
The IUPAC name of N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-prop-2-enoxypurin-9-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide (CID 135306148) is N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-prop-2-enoxypurin-9-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide.
What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-prop-2-enoxypurin-9-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide?
The canonical SMILES for N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-prop-2-enoxypurin-9-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide is C=CCOc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=S)(OCCC#N)O[C@H]2[C@@H](F)[C@H](n3cnc4c(N(CC=C)C(=O)c5ccccc5)ncnc43)O[C@@H]2COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@@H](O)[C@H]1F.
What is the InChIKey of N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-prop-2-enoxypurin-9-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide?
The InChIKey is AELYXGREVDRCJX-WSXGJFRCSA-N. The full InChI is InChI=1S/C57H55F2N10O11PS/c1-5-27-67(54(71)36-14-9-7-10-15-36)50-46-51(62-32-61-50)68(34-65-46)56-45(59)49(43(79-56)30-75-57(37-16-11-8-12-17-37,38-18-22-40(72-3)23-19-38)39-20-24-41(73-4)25-21-39)80-81(82,76-29-13-26-60)77-31-42-48(70)44(58)55(78-42)69-35-66-47-52(69)63-33-64-53(47)74-28-6-2/h5-12,14-25,32-35,42-45,48-49,55-56,70H,1-2,13,27-31H2,3-4H3/t42-,43-,44-,45-,48-,49-,55-,56-,81?/m1/s1.
What are the key properties of N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-prop-2-enoxypurin-9-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide?
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-prop-2-enoxypurin-9-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide has a molecular weight of 1157.16 g/mol, XLogP of 8.48, 25 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-prop-2-enoxypurin-9-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 135306148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).