[(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

C62H96FN5O9 — CID 156861225

About [(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

[(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 (PubChem CID 156861225) has the molecular formula C62H96FN5O9 and a molecular weight of 1074.47 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 156861225
• Molecular Formula: C62H96FN5O9
• Molecular Weight: 1074.47 g/mol
• Exact Mass: 1073.72
• IUPAC Name: [(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
• SMILES: C.CC.CCCCCCCCCCCCCCCC(=O)OCc1ccccc1C(=O)OC[C@@]1(C)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)c1ccccc1COC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C59H86FN5O9.C2H6.CH4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-38-51(66)70-41-45-34-30-32-36-47(45)56(68)72-43-59(3)49(40-50(74-59)65-44-62-53-54(61)63-58(60)64-55(53)65)73-57(69)48-37-33-31-35-46(48)42-71-52(67)39-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-2;/h30-37,44,49-50H,4-29,38-43H2,1-3H3,(H2,61,63,64);1-2H3;1H4/t49-,50+,59+;;/m0../s1
• InChIKey: FQLBGKRWINPPBT-SRLJFLNHSA-N
• XLogP: 16.02
• TPSA: 184.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 38
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.47
LogP ≤ 5	16.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is C.CC.CCCCCCCCCCCCCCCC(=O)OCc1ccccc1C(=O)OC[C@@]1(C)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)c1ccccc1COC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(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?

The InChIKey is FQLBGKRWINPPBT-SRLJFLNHSA-N. The full InChI is InChI=1S/C59H86FN5O9.C2H6.CH4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-38-51(66)70-41-45-34-30-32-36-47(45)56(68)72-43-59(3)49(40-50(74-59)65-44-62-53-54(61)63-58(60)64-55(53)65)73-57(69)48-37-33-31-35-46(48)42-71-52(67)39-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-2;/h30-37,44,49-50H,4-29,38-43H2,1-3H3,(H2,61,63,64);1-2H3;1H4/t49-,50+,59+;;/m0../s1.

What are the key properties of [(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?

[(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 has a molecular weight of 1074.47 g/mol, XLogP of 16.02, 38 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 156861225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).