[2-[(1S)-2-[2-fluoro-6-(octanoylamino)purin-9-yl]-1-hydroxyethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate

C35H46FN5O7 — CID 170069735

IUPAC[2-[(1S)-2-[2-fluoro-6-(octanoylamino)purin-9-yl]-1-hydroxyethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
SMILESC#CC(COC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(C)=O)(OC)[C@@H](O)Cn1cnc2c(NC(=O)CCCCCCC)nc(F)nc21
InChIInChI=1S/C35H46FN5O7/c1-9-11-12-13-14-15-27(44)38-31-30-32(40-33(36)39-31)41(21-37-30)19-26(43)35(10-2,46-8)20-47-28(45)18-34(6,7)29-23(4)16-22(3)17-25(29)48-24(5)42/h2,16-17,21,26,43H,9,11-15,18-20H2,1,3-8H3,(H,38,39,40,44)/t26-,35?/m0/s1
InChIKeyJPCCUUTWAWNSKB-HJYWNDIWSA-N
MW667.78 g/mol
LogP5.10
Rot. Bonds17

About [2-[(1S)-2-[2-fluoro-6-(octanoylamino)purin-9-yl]-1-hydroxyethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate

[2-[(1S)-2-[2-fluoro-6-(octanoylamino)purin-9-yl]-1-hydroxyethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate (PubChem CID 170069735) has the molecular formula C35H46FN5O7 and a molecular weight of 667.78 g/mol. Its IUPAC name is [2-[(1S)-2-[2-fluoro-6-(octanoylamino)purin-9-yl]-1-hydroxyethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[2-[(1S)-2-[2-fluoro-6-(octanoylamino)purin-9-yl]-1-hydroxyethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
PubChem CID170069735
Molecular FormulaC35H46FN5O7
Molecular Weight667.78 g/mol
Exact Mass667.34
IUPAC Name[2-[(1S)-2-[2-fluoro-6-(octanoylamino)purin-9-yl]-1-hydroxyethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
SMILESC#CC(COC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(C)=O)(OC)[C@@H](O)Cn1cnc2c(NC(=O)CCCCCCC)nc(F)nc21
InChIInChI=1S/C35H46FN5O7/c1-9-11-12-13-14-15-27(44)38-31-30-32(40-33(36)39-31)41(21-37-30)19-26(43)35(10-2,46-8)20-47-28(45)18-34(6,7)29-23(4)16-22(3)17-25(29)48-24(5)42/h2,16-17,21,26,43H,9,11-15,18-20H2,1,3-8H3,(H,38,39,40,44)/t26-,35?/m0/s1
InChIKeyJPCCUUTWAWNSKB-HJYWNDIWSA-N
XLogP5.10
TPSA154.76 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.78
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[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)-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
[(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-[2-[6-(4-acetylsulfanylbutanoylamino)-2-chloropurin-9-yl]ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 170069556
[(2S)-1-[2-fluoro-6-(pentanoylamino)purin-9-yl]-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] hexadecanoate
CID 167020114
[2-[2-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]ethyl]-2-methoxybut-3-ynyl] pentanoate
CID 167275751
[(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
[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
[(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] heptanoate
CID 146369379
[4-[6-[[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-2-chloropurin-9-yl]-2-methoxybutyl] 2-methylpropanoate
CID 166754367
[(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
[2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] acetate;2-methylnonan-3-one
CID 156861229

Frequently Asked Questions

What is the IUPAC name of [2-[(1S)-2-[2-fluoro-6-(octanoylamino)purin-9-yl]-1-hydroxyethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The IUPAC name of [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) is [2-[(1S)-2-[2-fluoro-6-(octanoylamino)purin-9-yl]-1-hydroxyethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate.
What is the SMILES notation for [2-[(1S)-2-[2-fluoro-6-(octanoylamino)purin-9-yl]-1-hydroxyethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The canonical SMILES for [2-[(1S)-2-[2-fluoro-6-(octanoylamino)purin-9-yl]-1-hydroxyethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate is C#CC(COC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(C)=O)(OC)[C@@H](O)Cn1cnc2c(NC(=O)CCCCCCC)nc(F)nc21.
What is the InChIKey of [2-[(1S)-2-[2-fluoro-6-(octanoylamino)purin-9-yl]-1-hydroxyethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The InChIKey is JPCCUUTWAWNSKB-HJYWNDIWSA-N. The full InChI is InChI=1S/C35H46FN5O7/c1-9-11-12-13-14-15-27(44)38-31-30-32(40-33(36)39-31)41(21-37-30)19-26(43)35(10-2,46-8)20-47-28(45)18-34(6,7)29-23(4)16-22(3)17-25(29)48-24(5)42/h2,16-17,21,26,43H,9,11-15,18-20H2,1,3-8H3,(H,38,39,40,44)/t26-,35?/m0/s1.
What are the key properties of [2-[(1S)-2-[2-fluoro-6-(octanoylamino)purin-9-yl]-1-hydroxyethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
[2-[(1S)-2-[2-fluoro-6-(octanoylamino)purin-9-yl]-1-hydroxyethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate has a molecular weight of 667.78 g/mol, XLogP of 5.10, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S)-2-[2-fluoro-6-(octanoylamino)purin-9-yl]-1-hydroxyethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate is sourced from PubChem (CID 170069735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).