[(1R,3R,5R)-3-(6-amino-2-fluoropurin-9-yl)-1-ethynyl-5-[2-(hexadecanoyloxymethyl)benzoyl]oxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-(hexadecanoyloxymethyl)benzoate

C60H82FN5O9 — CID 174095119

IUPAC[(1R,3R,5R)-3-(6-amino-2-fluoropurin-9-yl)-1-ethynyl-5-[2-(hexadecanoyloxymethyl)benzoyl]oxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-(hexadecanoyloxymethyl)benzoate
SMILESC#C[C@]12O[C@@H](n3cnc4c(N)nc(F)nc43)C[C@@]1(OC(=O)c1ccccc1COC(=O)CCCCCCCCCCCCCCC)C2OC(=O)c1ccccc1COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C60H82FN5O9/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-39-50(67)71-42-45-35-31-33-37-47(45)55(69)73-57-59(6-3)60(57,41-49(74-59)66-44-63-52-53(62)64-58(61)65-54(52)66)75-56(70)48-38-34-32-36-46(48)43-72-51(68)40-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h3,31-38,44,49,57H,4-5,7-30,39-43H2,1-2H3,(H2,62,64,65)/t49-,57?,59-,60-/m1/s1
InChIKeyNUGBSOOTWSVZIE-XIGBUCDTSA-N
MW1036.34 g/mol
LogP13.72
Rot. Bonds37

About [(1R,3R,5R)-3-(6-amino-2-fluoropurin-9-yl)-1-ethynyl-5-[2-(hexadecanoyloxymethyl)benzoyl]oxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-(hexadecanoyloxymethyl)benzoate

[(1R,3R,5R)-3-(6-amino-2-fluoropurin-9-yl)-1-ethynyl-5-[2-(hexadecanoyloxymethyl)benzoyl]oxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-(hexadecanoyloxymethyl)benzoate (PubChem CID 174095119) has the molecular formula C60H82FN5O9 and a molecular weight of 1036.34 g/mol. Its IUPAC name is [(1R,3R,5R)-3-(6-amino-2-fluoropurin-9-yl)-1-ethynyl-5-[2-(hexadecanoyloxymethyl)benzoyl]oxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-(hexadecanoyloxymethyl)benzoate.

Molecular Properties

Compound Name[(1R,3R,5R)-3-(6-amino-2-fluoropurin-9-yl)-1-ethynyl-5-[2-(hexadecanoyloxymethyl)benzoyl]oxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-(hexadecanoyloxymethyl)benzoate
PubChem CID174095119
Molecular FormulaC60H82FN5O9
Molecular Weight1036.34 g/mol
Exact Mass1035.61
IUPAC Name[(1R,3R,5R)-3-(6-amino-2-fluoropurin-9-yl)-1-ethynyl-5-[2-(hexadecanoyloxymethyl)benzoyl]oxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-(hexadecanoyloxymethyl)benzoate
SMILESC#C[C@]12O[C@@H](n3cnc4c(N)nc(F)nc43)C[C@@]1(OC(=O)c1ccccc1COC(=O)CCCCCCCCCCCCCCC)C2OC(=O)c1ccccc1COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C60H82FN5O9/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-39-50(67)71-42-45-35-31-33-37-47(45)55(69)73-57-59(6-3)60(57,41-49(74-59)66-44-63-52-53(62)64-58(61)65-54(52)66)75-56(70)48-38-34-32-36-46(48)43-72-51(68)40-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h3,31-38,44,49,57H,4-5,7-30,39-43H2,1-2H3,(H2,62,64,65)/t49-,57?,59-,60-/m1/s1
InChIKeyNUGBSOOTWSVZIE-XIGBUCDTSA-N
XLogP13.72
TPSA184.05 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds37
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001036.34
LogP ≤ 513.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1R,3R,5R)-3-(6-amino-2-fluoropurin-9-yl)-1-ethynyl-5-[2-(hexadecanoyloxymethyl)benzoyl]oxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-(hexadecanoyloxymethyl)benzoate with MolForge

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Related Compounds

[(1R,3R,5S)-3-(6-amino-2-fluoropurin-9-yl)-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-(hexadecanoyloxymethyl)benzoate
CID 174095230
[(2R,3S)-4-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 2-(hexadecanoyloxymethyl)benzoate
CID 166754173
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-[2-(hexadecanoyloxymethyl)benzoyl]oxy-2-methyloxolan-2-yl]methyl 2-(hexadecanoyloxymethyl)benzoate;ethane;methane
CID 156861225
[(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 2-(hexadecanoyloxymethyl)benzoate
CID 167705986
[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl octanoate
CID 162390748
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-dodecanoyloxy-2-ethynyloxolan-2-yl]methyl dodecanoate
CID 155685116
[5-(6-amino-2-fluoropurin-9-yl)-3-dodecanoyloxy-2-ethynyloxolan-2-yl]methyl dodecanoate
CID 175210364
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-decanoyloxy-2-ethynyloxolan-2-yl]methyl decanoate
CID 155685157
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hexadecanoyloxyoxolan-2-yl]methyl hexadecanoate
CID 155685198
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tridecanoate
CID 139480205
[5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methyl tetradecanoate
CID 166754337
5-O-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl] 1-O-tetradecyl pentanedioate
CID 155685175

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5R)-3-(6-amino-2-fluoropurin-9-yl)-1-ethynyl-5-[2-(hexadecanoyloxymethyl)benzoyl]oxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-(hexadecanoyloxymethyl)benzoate?
The IUPAC name of [(1R,3R,5R)-3-(6-amino-2-fluoropurin-9-yl)-1-ethynyl-5-[2-(hexadecanoyloxymethyl)benzoyl]oxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-(hexadecanoyloxymethyl)benzoate (CID 174095119) is [(1R,3R,5R)-3-(6-amino-2-fluoropurin-9-yl)-1-ethynyl-5-[2-(hexadecanoyloxymethyl)benzoyl]oxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-(hexadecanoyloxymethyl)benzoate.
What is the SMILES notation for [(1R,3R,5R)-3-(6-amino-2-fluoropurin-9-yl)-1-ethynyl-5-[2-(hexadecanoyloxymethyl)benzoyl]oxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-(hexadecanoyloxymethyl)benzoate?
The canonical SMILES for [(1R,3R,5R)-3-(6-amino-2-fluoropurin-9-yl)-1-ethynyl-5-[2-(hexadecanoyloxymethyl)benzoyl]oxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-(hexadecanoyloxymethyl)benzoate is C#C[C@]12O[C@@H](n3cnc4c(N)nc(F)nc43)C[C@@]1(OC(=O)c1ccccc1COC(=O)CCCCCCCCCCCCCCC)C2OC(=O)c1ccccc1COC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(1R,3R,5R)-3-(6-amino-2-fluoropurin-9-yl)-1-ethynyl-5-[2-(hexadecanoyloxymethyl)benzoyl]oxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-(hexadecanoyloxymethyl)benzoate?
The InChIKey is NUGBSOOTWSVZIE-XIGBUCDTSA-N. The full InChI is InChI=1S/C60H82FN5O9/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-39-50(67)71-42-45-35-31-33-37-47(45)55(69)73-57-59(6-3)60(57,41-49(74-59)66-44-63-52-53(62)64-58(61)65-54(52)66)75-56(70)48-38-34-32-36-46(48)43-72-51(68)40-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h3,31-38,44,49,57H,4-5,7-30,39-43H2,1-2H3,(H2,62,64,65)/t49-,57?,59-,60-/m1/s1.
What are the key properties of [(1R,3R,5R)-3-(6-amino-2-fluoropurin-9-yl)-1-ethynyl-5-[2-(hexadecanoyloxymethyl)benzoyl]oxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-(hexadecanoyloxymethyl)benzoate?
[(1R,3R,5R)-3-(6-amino-2-fluoropurin-9-yl)-1-ethynyl-5-[2-(hexadecanoyloxymethyl)benzoyl]oxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-(hexadecanoyloxymethyl)benzoate has a molecular weight of 1036.34 g/mol, XLogP of 13.72, 37 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5R)-3-(6-amino-2-fluoropurin-9-yl)-1-ethynyl-5-[2-(hexadecanoyloxymethyl)benzoyl]oxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-(hexadecanoyloxymethyl)benzoate is sourced from PubChem (CID 174095119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).