[(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4-methylphenyl)-3-methylbutanoate;[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(heptanoylamino)purin-9-yl]-3-heptanoyloxyoxolan-2-yl]methyl heptanoate;hexadecyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate;tetradecyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate

C130H178F4N20O25 — CID 167609383

About [(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4-methylphenyl)-3-methylbutanoate;[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(heptanoylamino)purin-9-yl]-3-heptanoyloxyoxolan-2-yl]methyl heptanoate;hexadecyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate;tetradecyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate

[(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4-methylphenyl)-3-methylbutanoate;[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(heptanoylamino)purin-9-yl]-3-heptanoyloxyoxolan-2-yl]methyl heptanoate;hexadecyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate;tetradecyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate (PubChem CID 167609383) has the molecular formula C130H178F4N20O25 and a molecular weight of 2496.96 g/mol. Its IUPAC name is [(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4-methylphenyl)-3-methylbutanoate;[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(heptanoylamino)purin-9-yl]-3-heptanoyloxyoxolan-2-yl]methyl heptanoate;hexadecyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate;tetradecyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4-methylphenyl)-3-methylbutanoate;[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(heptanoylamino)purin-9-yl]-3-heptanoyloxyoxolan-2-yl]methyl heptanoate;hexadecyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate;tetradecyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate
• PubChem CID: 167609383
• Molecular Formula: C130H178F4N20O25
• Molecular Weight: 2496.96 g/mol
• Exact Mass: 2495.32
• IUPAC Name: [(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4-methylphenyl)-3-methylbutanoate;[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(heptanoylamino)purin-9-yl]-3-heptanoyloxyoxolan-2-yl]methyl heptanoate;hexadecyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate;tetradecyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate
• SMILES: C#C[C@]1(CO)O[C@@H](n2cnc3c(NC(=O)OCCCCCCCCCCCCCC)nc(F)nc32)C[C@@H]1O.C#C[C@]1(CO)O[C@@H](n2cnc3c(NC(=O)OCCCCCCCCCCCCCCCC)nc(F)nc32)C[C@@H]1O.C#C[C@]1(COC(=O)CC(C)(C)c2ccc(C)cc2OC(C)=O)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(C)=O.C#C[C@]1(COC(=O)CCCCCC)O[C@@H](n2cnc3c(NC(=O)CCCCCC)nc(F)nc32)C[C@@H]1OC(=O)CCCCCC
• InChI: InChI=1S/C41H46FN5O9.C33H48FN5O6.C29H44FN5O5.C27H40FN5O5/c1-11-41(20-52-32(50)18-39(7,8)27-13-12-22(2)15-28(27)53-25(5)48)30(17-31(56-41)47-21-44-35-36(43)45-38(42)46-37(35)47)55-33(51)19-40(9,10)34-24(4)14-23(3)16-29(34)54-26(6)49;1-5-9-12-15-18-25(40)36-30-29-31(38-32(34)37-30)39(23-35-29)26-21-24(44-28(42)20-17-14-11-7-3)33(8-4,45-26)22-43-27(41)19-16-13-10-6-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-39-28(38)33-25-24-26(34-27(30)32-25)35(21-31-24)23-19-22(37)29(4-2,20-36)40-23;1-3-5-6-7-8-9-10-11-12-13-14-15-16-37-26(36)31-23-22-24(32-25(28)30-23)33(19-29-22)21-17-20(35)27(4-2,18-34)38-21/h1,12-16,21,30-31H,17-20H2,2-10H3,(H2,43,45,46);4,23-24,26H,5-7,9-22H2,1-3H3,(H,36,37,38,40);2,21-23,36-37H,3,5-20H2,1H3,(H,32,33,34,38);2,19-21,34-35H,3,5-18H2,1H3,(H,30,31,32,36)/t30-,31+,41+;24-,26+,33+;22-,23+,29+;20-,21+,27+/m0000/s1
• InChIKey: KVDZCENFPAUGJG-LQMJRANZSA-N
• XLogP: 22.86
• TPSA: 581.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 42
• Rotatable Bonds: 66
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2496.96
LogP ≤ 5	22.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4-methylphenyl)-3-methylbutanoate;[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(heptanoylamino)purin-9-yl]-3-heptanoyloxyoxolan-2-yl]methyl heptanoate;hexadecyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate;tetradecyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate?

The IUPAC name of [(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4-methylphenyl)-3-methylbutanoate;[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(heptanoylamino)purin-9-yl]-3-heptanoyloxyoxolan-2-yl]methyl heptanoate;hexadecyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate;tetradecyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate (CID 167609383) is [(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4-methylphenyl)-3-methylbutanoate;[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(heptanoylamino)purin-9-yl]-3-heptanoyloxyoxolan-2-yl]methyl heptanoate;hexadecyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate;tetradecyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate.

What is the SMILES notation for [(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4-methylphenyl)-3-methylbutanoate;[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(heptanoylamino)purin-9-yl]-3-heptanoyloxyoxolan-2-yl]methyl heptanoate;hexadecyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate;tetradecyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate?

The canonical SMILES for [(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4-methylphenyl)-3-methylbutanoate;[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(heptanoylamino)purin-9-yl]-3-heptanoyloxyoxolan-2-yl]methyl heptanoate;hexadecyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate;tetradecyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate is C#C[C@]1(CO)O[C@@H](n2cnc3c(NC(=O)OCCCCCCCCCCCCCC)nc(F)nc32)C[C@@H]1O.C#C[C@]1(CO)O[C@@H](n2cnc3c(NC(=O)OCCCCCCCCCCCCCCCC)nc(F)nc32)C[C@@H]1O.C#C[C@]1(COC(=O)CC(C)(C)c2ccc(C)cc2OC(C)=O)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(C)=O.C#C[C@]1(COC(=O)CCCCCC)O[C@@H](n2cnc3c(NC(=O)CCCCCC)nc(F)nc32)C[C@@H]1OC(=O)CCCCCC.

What is the InChIKey of [(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4-methylphenyl)-3-methylbutanoate;[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(heptanoylamino)purin-9-yl]-3-heptanoyloxyoxolan-2-yl]methyl heptanoate;hexadecyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate;tetradecyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate?

The InChIKey is KVDZCENFPAUGJG-LQMJRANZSA-N. The full InChI is InChI=1S/C41H46FN5O9.C33H48FN5O6.C29H44FN5O5.C27H40FN5O5/c1-11-41(20-52-32(50)18-39(7,8)27-13-12-22(2)15-28(27)53-25(5)48)30(17-31(56-41)47-21-44-35-36(43)45-38(42)46-37(35)47)55-33(51)19-40(9,10)34-24(4)14-23(3)16-29(34)54-26(6)49;1-5-9-12-15-18-25(40)36-30-29-31(38-32(34)37-30)39(23-35-29)26-21-24(44-28(42)20-17-14-11-7-3)33(8-4,45-26)22-43-27(41)19-16-13-10-6-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-39-28(38)33-25-24-26(34-27(30)32-25)35(21-31-24)23-19-22(37)29(4-2,20-36)40-23;1-3-5-6-7-8-9-10-11-12-13-14-15-16-37-26(36)31-23-22-24(32-25(28)30-23)33(19-29-22)21-17-20(35)27(4-2,18-34)38-21/h1,12-16,21,30-31H,17-20H2,2-10H3,(H2,43,45,46);4,23-24,26H,5-7,9-22H2,1-3H3,(H,36,37,38,40);2,21-23,36-37H,3,5-20H2,1H3,(H,32,33,34,38);2,19-21,34-35H,3,5-18H2,1H3,(H,30,31,32,36)/t30-,31+,41+;24-,26+,33+;22-,23+,29+;20-,21+,27+/m0000/s1.

What are the key properties of [(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4-methylphenyl)-3-methylbutanoate;[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(heptanoylamino)purin-9-yl]-3-heptanoyloxyoxolan-2-yl]methyl heptanoate;hexadecyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate;tetradecyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate?

[(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4-methylphenyl)-3-methylbutanoate;[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(heptanoylamino)purin-9-yl]-3-heptanoyloxyoxolan-2-yl]methyl heptanoate;hexadecyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate;tetradecyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate has a molecular weight of 2496.96 g/mol, XLogP of 22.86, 66 rotatable bonds, 8 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4-methylphenyl)-3-methylbutanoate;[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(heptanoylamino)purin-9-yl]-3-heptanoyloxyoxolan-2-yl]methyl heptanoate;hexadecyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate;tetradecyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate is sourced from PubChem (CID 167609383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).