[(2R)-2-[(1S)-1-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-2-(6-amino-2-fluoropurin-9-yl)ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate

C42H50FN5O9 — CID 166754205

IUPAC[(2R)-2-[(1S)-1-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-2-(6-amino-2-fluoropurin-9-yl)ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
SMILESC#C[C@](COC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(C)=O)(OC)[C@H](Cn1cnc2c(N)nc(F)nc21)OC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(C)=O
InChIInChI=1S/C42H50FN5O9/c1-13-42(53-12,21-54-32(51)18-40(8,9)34-25(4)14-23(2)16-29(34)55-27(6)49)31(20-48-22-45-36-37(44)46-39(43)47-38(36)48)57-33(52)19-41(10,11)35-26(5)15-24(3)17-30(35)56-28(7)50/h1,14-17,22,31H,18-21H2,2-12H3,(H2,44,46,47)/t31-,42+/m0/s1
InChIKeyFOZAXGANJIKAFN-FJIOQMOISA-N
MW787.89 g/mol
LogP5.84
Rot. Bonds15

About [(2R)-2-[(1S)-1-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-2-(6-amino-2-fluoropurin-9-yl)ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate

[(2R)-2-[(1S)-1-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-2-(6-amino-2-fluoropurin-9-yl)ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate (PubChem CID 166754205) has the molecular formula C42H50FN5O9 and a molecular weight of 787.89 g/mol. Its IUPAC name is [(2R)-2-[(1S)-1-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-2-(6-amino-2-fluoropurin-9-yl)ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[(2R)-2-[(1S)-1-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-2-(6-amino-2-fluoropurin-9-yl)ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
PubChem CID166754205
Molecular FormulaC42H50FN5O9
Molecular Weight787.89 g/mol
Exact Mass787.36
IUPAC Name[(2R)-2-[(1S)-1-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-2-(6-amino-2-fluoropurin-9-yl)ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
SMILESC#C[C@](COC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(C)=O)(OC)[C@H](Cn1cnc2c(N)nc(F)nc21)OC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(C)=O
InChIInChI=1S/C42H50FN5O9/c1-13-42(53-12,21-54-32(51)18-40(8,9)34-25(4)14-23(2)16-29(34)55-27(6)49)31(20-48-22-45-36-37(44)46-39(43)47-38(36)48)57-33(52)19-41(10,11)35-26(5)15-24(3)17-30(35)56-28(7)50/h1,14-17,22,31H,18-21H2,2-12H3,(H2,44,46,47)/t31-,42+/m0/s1
InChIKeyFOZAXGANJIKAFN-FJIOQMOISA-N
XLogP5.84
TPSA184.05 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.89
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 170069364
[2-[(1S)-2-[2-fluoro-6-(octanoylamino)purin-9-yl]-1-hydroxyethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 170069735
[2-[2-[6-(4-acetylsulfanylbutanoylamino)-2-fluoropurin-9-yl]ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 170069548
[(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 156861232
[(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] heptanoate
CID 146369379
[(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-4,6-dimethylphenyl)-3-methylbutanoate
CID 156861147
[(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] 2,2-dimethylpentanoate
CID 167019984
[2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-(4-butylcyclohexanecarbonyl)oxyethyl]-2-methoxybut-3-ynyl] 4-butylcyclohexane-1-carboxylate
CID 170070219
[(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] icosyl carbonate
CID 166796644
[2-[2-[6-(4-acetylsulfanylbutanoylamino)-2-chloropurin-9-yl]ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 170069556
3-(2-acetyloxy-4,6-dimethylphenyl)-2-[(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]-3-methylbutanoic acid
CID 175119167
[4-[2-fluoro-6-[[4-[(Z)-3-formyloxy-2-methoxybut-2-enoxy]-2-methyl-4-oxobutan-2-yl]oxycarbonylamino]purin-9-yl]-2-methoxybutyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 166754267

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1S)-1-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-2-(6-amino-2-fluoropurin-9-yl)ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The IUPAC name of [(2R)-2-[(1S)-1-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-2-(6-amino-2-fluoropurin-9-yl)ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate (CID 166754205) is [(2R)-2-[(1S)-1-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-2-(6-amino-2-fluoropurin-9-yl)ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate.
What is the SMILES notation for [(2R)-2-[(1S)-1-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-2-(6-amino-2-fluoropurin-9-yl)ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The canonical SMILES for [(2R)-2-[(1S)-1-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-2-(6-amino-2-fluoropurin-9-yl)ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate is C#C[C@](COC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(C)=O)(OC)[C@H](Cn1cnc2c(N)nc(F)nc21)OC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(C)=O.
What is the InChIKey of [(2R)-2-[(1S)-1-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-2-(6-amino-2-fluoropurin-9-yl)ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The InChIKey is FOZAXGANJIKAFN-FJIOQMOISA-N. The full InChI is InChI=1S/C42H50FN5O9/c1-13-42(53-12,21-54-32(51)18-40(8,9)34-25(4)14-23(2)16-29(34)55-27(6)49)31(20-48-22-45-36-37(44)46-39(43)47-38(36)48)57-33(52)19-41(10,11)35-26(5)15-24(3)17-30(35)56-28(7)50/h1,14-17,22,31H,18-21H2,2-12H3,(H2,44,46,47)/t31-,42+/m0/s1.
What are the key properties of [(2R)-2-[(1S)-1-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-2-(6-amino-2-fluoropurin-9-yl)ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
[(2R)-2-[(1S)-1-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-2-(6-amino-2-fluoropurin-9-yl)ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate has a molecular weight of 787.89 g/mol, XLogP of 5.84, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1S)-1-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-2-(6-amino-2-fluoropurin-9-yl)ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate is sourced from PubChem (CID 166754205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).