[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

C37H48FN5O12 — CID 166754267

IUPAC[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
SMILESCO/C(COC(=O)CC(C)(C)OC(=O)Nc1nc(F)nc2c1ncn2CCC(COC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(C)=O)OC)=C(/C)OC=O
InChIInChI=1S/C37H48FN5O12/c1-21-13-22(2)30(26(14-21)54-24(4)45)36(5,6)15-28(46)51-17-25(49-9)11-12-43-19-39-31-32(40-34(38)42-33(31)43)41-35(48)55-37(7,8)16-29(47)52-18-27(50-10)23(3)53-20-44/h13-14,19-20,25H,11-12,15-18H2,1-10H3,(H,40,41,42,48)/b27-23-
InChIKeyIRRMMDRSSJOWEJ-VYIQYICTSA-N
MW773.81 g/mol
LogP5.14
Rot. Bonds19

About [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

[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 (PubChem CID 166754267) has the molecular formula C37H48FN5O12 and a molecular weight of 773.81 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID166754267
Molecular FormulaC37H48FN5O12
Molecular Weight773.81 g/mol
Exact Mass773.33
IUPAC Name[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
SMILESCO/C(COC(=O)CC(C)(C)OC(=O)Nc1nc(F)nc2c1ncn2CCC(COC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(C)=O)OC)=C(/C)OC=O
InChIInChI=1S/C37H48FN5O12/c1-21-13-22(2)30(26(14-21)54-24(4)45)36(5,6)15-28(46)51-17-25(49-9)11-12-43-19-39-31-32(40-34(38)42-33(31)43)41-35(48)55-37(7,8)16-29(47)52-18-27(50-10)23(3)53-20-44/h13-14,19-20,25H,11-12,15-18H2,1-10H3,(H,40,41,42,48)/b27-23-
InChIKeyIRRMMDRSSJOWEJ-VYIQYICTSA-N
XLogP5.14
TPSA205.59 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.81
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[4-[6-[[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-2-chloropurin-9-yl]-2-methoxybutyl] 2-methylpropanoate
CID 166754367
[4-[2-fluoro-6-imino-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]purin-9-yl]-2-methoxybutyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 166754597
[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
[(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
[(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
[2-[2-[6-(4-acetylsulfanylbutanoylamino)-2-chloropurin-9-yl]ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 170069556
[(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 156861232
[(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
[(2R,3S)-2-ethynyl-4-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 166754265
[(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-[(5-oxooxolane-2-carbonyl)amino]purin-9-yl]-2-methoxybutyl] 2-(hexadecanoyloxymethyl)benzoate
CID 166754260

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CO/C(COC(=O)CC(C)(C)OC(=O)Nc1nc(F)nc2c1ncn2CCC(COC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(C)=O)OC)=C(/C)OC=O.
What is the InChIKey of [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?
The InChIKey is IRRMMDRSSJOWEJ-VYIQYICTSA-N. The full InChI is InChI=1S/C37H48FN5O12/c1-21-13-22(2)30(26(14-21)54-24(4)45)36(5,6)15-28(46)51-17-25(49-9)11-12-43-19-39-31-32(40-34(38)42-33(31)43)41-35(48)55-37(7,8)16-29(47)52-18-27(50-10)23(3)53-20-44/h13-14,19-20,25H,11-12,15-18H2,1-10H3,(H,40,41,42,48)/b27-23-.
What are the key properties of [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?
[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 has a molecular weight of 773.81 g/mol, XLogP of 5.14, 19 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 166754267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).