[(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4R,5R)-5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] octadecanoate

C51H75ClFN5O20P2S — CID 175738178

IUPAC[(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4R,5R)-5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(C)=O)[C@H]1O[C@@H](OP(=O)(O)OP(O)(=S)OC[C@H]2O[C@@H](n3ncc4c(NC(C)c5ccccc5F)nc(Cl)nc43)[C@H](O)[C@@H]2O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C51H75ClFN5O20P2S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-40(63)69-28-39(71-31(3)59)43-44(72-32(4)60)45(73-33(5)61)46(74-34(6)62)50(76-43)77-79(66,67)78-80(68,81)70-29-38-41(64)42(65)49(75-38)58-48-36(27-54-58)47(56-51(52)57-48)55-30(2)35-24-22-23-25-37(35)53/h22-25,27,30,38-39,41-46,49-50,64-65H,7-21,26,28-29H2,1-6H3,(H,66,67)(H,68,81)(H,55,56,57)/t30?,38-,39-,41-,42-,43-,44-,45+,46+,49-,50+,80?/m1/s1
InChIKeyOLOWUOHSMZKMFC-ALYDYXBPSA-N
MW1226.64 g/mol
LogP8.03
Rot. Bonds34

About [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4R,5R)-5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] octadecanoate

[(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4R,5R)-5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] octadecanoate (PubChem CID 175738178) has the molecular formula C51H75ClFN5O20P2S and a molecular weight of 1226.64 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4R,5R)-5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] octadecanoate.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4R,5R)-5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] octadecanoate
PubChem CID175738178
Molecular FormulaC51H75ClFN5O20P2S
Molecular Weight1226.64 g/mol
Exact Mass1225.39
IUPAC Name[(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4R,5R)-5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(C)=O)[C@H]1O[C@@H](OP(=O)(O)OP(O)(=S)OC[C@H]2O[C@@H](n3ncc4c(NC(C)c5ccccc5F)nc(Cl)nc43)[C@H](O)[C@@H]2O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C51H75ClFN5O20P2S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-40(63)69-28-39(71-31(3)59)43-44(72-32(4)60)45(73-33(5)61)46(74-34(6)62)50(76-43)77-79(66,67)78-80(68,81)70-29-38-41(64)42(65)49(75-38)58-48-36(27-54-58)47(56-51(52)57-48)55-30(2)35-24-22-23-25-37(35)53/h22-25,27,30,38-39,41-46,49-50,64-65H,7-21,26,28-29H2,1-6H3,(H,66,67)(H,68,81)(H,55,56,57)/t30?,38-,39-,41-,42-,43-,44-,45+,46+,49-,50+,80?/m1/s1
InChIKeyOLOWUOHSMZKMFC-ALYDYXBPSA-N
XLogP8.03
TPSA331.27 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds34
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001226.64
LogP ≤ 58.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4R,5R)-5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] octadecanoate with MolForge

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Related Compounds

[(2S)-2-fluoro-2-[(3S,5R,6S)-3,4,5-triacetyloxy-6-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] tetradecanoate
CID 164787743
[(2S)-2-fluoro-2-[(3S,6S)-3,4,5-triacetyloxy-6-[[[(2R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate
CID 174011566
[(2S)-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]-2-fluoroethyl] nonanoate
CID 165031355
[(2S)-2-fluoro-2-[(3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[[(2R,3R,4R,5S)-5-(2,4-diamino-5-carbamoylthiophen-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] tetradecanoate
CID 175738181
[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-chlorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 146444659
9-[(2S)-2-fluoro-2-[3,4,5-triacetyloxy-6-[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethoxy]-9-oxononanoic acid
CID 167102653
[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(1-phenylethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-bis(propan-2-yloxycarbonyloxy)propan-2-yl]phosphonic acid
CID 154983577
[(2S)-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(4R,6R,6aS)-2,2-dimethyl-4-[6-(tritylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]-2-fluoroethyl] nonanoate
CID 165031356
[(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] 4-[4-(4-propoxyphenyl)phenyl]benzoate
CID 175738169
aminooxy-[[(2R,3S,4R)-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]phosphinic acid
CID 171471701
[(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate
CID 153285925
[[5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 146681259

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4R,5R)-5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] octadecanoate?
The IUPAC name of [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4R,5R)-5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] octadecanoate (CID 175738178) is [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4R,5R)-5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] octadecanoate.
What is the SMILES notation for [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4R,5R)-5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] octadecanoate?
The canonical SMILES for [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4R,5R)-5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(C)=O)[C@H]1O[C@@H](OP(=O)(O)OP(O)(=S)OC[C@H]2O[C@@H](n3ncc4c(NC(C)c5ccccc5F)nc(Cl)nc43)[C@H](O)[C@@H]2O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4R,5R)-5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] octadecanoate?
The InChIKey is OLOWUOHSMZKMFC-ALYDYXBPSA-N. The full InChI is InChI=1S/C51H75ClFN5O20P2S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-40(63)69-28-39(71-31(3)59)43-44(72-32(4)60)45(73-33(5)61)46(74-34(6)62)50(76-43)77-79(66,67)78-80(68,81)70-29-38-41(64)42(65)49(75-38)58-48-36(27-54-58)47(56-51(52)57-48)55-30(2)35-24-22-23-25-37(35)53/h22-25,27,30,38-39,41-46,49-50,64-65H,7-21,26,28-29H2,1-6H3,(H,66,67)(H,68,81)(H,55,56,57)/t30?,38-,39-,41-,42-,43-,44-,45+,46+,49-,50+,80?/m1/s1.
What are the key properties of [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4R,5R)-5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] octadecanoate?
[(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4R,5R)-5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] octadecanoate has a molecular weight of 1226.64 g/mol, XLogP of 8.03, 34 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4R,5R)-5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] octadecanoate is sourced from PubChem (CID 175738178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).