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

C34H46FN5O6 — CID 174095230

IUPAC[(1R,3R,5S)-3-(6-amino-2-fluoropurin-9-yl)-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-(hexadecanoyloxymethyl)benzoate
SMILESCCCCCCCCCCCCCCCC(=O)OCc1ccccc1C(=O)OC1[C@H]2O[C@@H](n3cnc4c(N)nc(F)nc43)C[C@@]12O
InChIInChI=1S/C34H46FN5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(41)44-21-23-17-15-16-18-24(23)32(42)46-29-28-34(29,43)20-25(45-28)40-22-37-27-30(36)38-33(35)39-31(27)40/h15-18,22,25,28-29,43H,2-14,19-21H2,1H3,(H2,36,38,39)/t25-,28-,29?,34+/m1/s1
InChIKeyOUTGQQBJQBRRKS-RMTATYNNSA-N
MW639.77 g/mol
LogP6.33
Rot. Bonds19

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

[(1R,3R,5S)-3-(6-amino-2-fluoropurin-9-yl)-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-(hexadecanoyloxymethyl)benzoate (PubChem CID 174095230) has the molecular formula C34H46FN5O6 and a molecular weight of 639.77 g/mol. Its IUPAC name is [(1R,3R,5S)-3-(6-amino-2-fluoropurin-9-yl)-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-(hexadecanoyloxymethyl)benzoate.

Molecular Properties

Compound Name[(1R,3R,5S)-3-(6-amino-2-fluoropurin-9-yl)-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-(hexadecanoyloxymethyl)benzoate
PubChem CID174095230
Molecular FormulaC34H46FN5O6
Molecular Weight639.77 g/mol
Exact Mass639.34
IUPAC Name[(1R,3R,5S)-3-(6-amino-2-fluoropurin-9-yl)-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-(hexadecanoyloxymethyl)benzoate
SMILESCCCCCCCCCCCCCCCC(=O)OCc1ccccc1C(=O)OC1[C@H]2O[C@@H](n3cnc4c(N)nc(F)nc43)C[C@@]12O
InChIInChI=1S/C34H46FN5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(41)44-21-23-17-15-16-18-24(23)32(42)46-29-28-34(29,43)20-25(45-28)40-22-37-27-30(36)38-33(35)39-31(27)40/h15-18,22,25,28-29,43H,2-14,19-21H2,1H3,(H2,36,38,39)/t25-,28-,29?,34+/m1/s1
InChIKeyOUTGQQBJQBRRKS-RMTATYNNSA-N
XLogP6.33
TPSA151.68 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500639.77
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Related Compounds

[(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
[(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)-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-methylpurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 2-(hexadecanoyloxymethyl)benzoate
CID 167705986
[5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methyl tetradecanoate
CID 166754337
[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl octanoate
CID 162390748
[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)-2-ethynyl-3-hexadecanoyloxyoxolan-2-yl]methyl hexadecanoate
CID 155685198
[(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)-3-dodecanoyloxy-2-ethynyloxolan-2-yl]methyl dodecanoate
CID 155685116
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tridecanoate
CID 139480205
propan-2-yl (2R)-2-[[[(1R,3R,5S)-3-(6-amino-2-fluoropurin-9-yl)-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
CID 144852777

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5S)-3-(6-amino-2-fluoropurin-9-yl)-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-(hexadecanoyloxymethyl)benzoate?
The IUPAC name of [(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) is [(1R,3R,5S)-3-(6-amino-2-fluoropurin-9-yl)-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-(hexadecanoyloxymethyl)benzoate.
What is the SMILES notation for [(1R,3R,5S)-3-(6-amino-2-fluoropurin-9-yl)-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-(hexadecanoyloxymethyl)benzoate?
The canonical SMILES for [(1R,3R,5S)-3-(6-amino-2-fluoropurin-9-yl)-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-(hexadecanoyloxymethyl)benzoate is CCCCCCCCCCCCCCCC(=O)OCc1ccccc1C(=O)OC1[C@H]2O[C@@H](n3cnc4c(N)nc(F)nc43)C[C@@]12O.
What is the InChIKey of [(1R,3R,5S)-3-(6-amino-2-fluoropurin-9-yl)-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-(hexadecanoyloxymethyl)benzoate?
The InChIKey is OUTGQQBJQBRRKS-RMTATYNNSA-N. The full InChI is InChI=1S/C34H46FN5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(41)44-21-23-17-15-16-18-24(23)32(42)46-29-28-34(29,43)20-25(45-28)40-22-37-27-30(36)38-33(35)39-31(27)40/h15-18,22,25,28-29,43H,2-14,19-21H2,1H3,(H2,36,38,39)/t25-,28-,29?,34+/m1/s1.
What are the key properties of [(1R,3R,5S)-3-(6-amino-2-fluoropurin-9-yl)-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-(hexadecanoyloxymethyl)benzoate?
[(1R,3R,5S)-3-(6-amino-2-fluoropurin-9-yl)-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-(hexadecanoyloxymethyl)benzoate has a molecular weight of 639.77 g/mol, XLogP of 6.33, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5S)-3-(6-amino-2-fluoropurin-9-yl)-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-(hexadecanoyloxymethyl)benzoate is sourced from PubChem (CID 174095230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).