[(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

C32H34FN5O9 — CID 166754265

IUPAC[(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
SMILESC#C[C@]1(CO)OCC(n2cnc3c(NC(=O)[C@H]4CCC(=O)O4)nc(F)nc32)[C@@H]1OC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(C)=O
InChIInChI=1S/C32H34FN5O9/c1-7-32(14-39)26(47-23(42)12-31(5,6)24-17(3)10-16(2)11-21(24)45-18(4)40)19(13-44-32)38-15-34-25-27(36-30(33)37-28(25)38)35-29(43)20-8-9-22(41)46-20/h1,10-11,15,19-20,26,39H,8-9,12-14H2,2-6H3,(H,35,36,37,43)/t19?,20-,26+,32-/m1/s1
InChIKeyZRENWRRFTXQXJW-YSUYHQIDSA-N
MW651.65 g/mol
LogP2.37
Rot. Bonds9

About [(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

[(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 (PubChem CID 166754265) has the molecular formula C32H34FN5O9 and a molecular weight of 651.65 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID166754265
Molecular FormulaC32H34FN5O9
Molecular Weight651.65 g/mol
Exact Mass651.23
IUPAC Name[(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
SMILESC#C[C@]1(CO)OCC(n2cnc3c(NC(=O)[C@H]4CCC(=O)O4)nc(F)nc32)[C@@H]1OC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(C)=O
InChIInChI=1S/C32H34FN5O9/c1-7-32(14-39)26(47-23(42)12-31(5,6)24-17(3)10-16(2)11-21(24)45-18(4)40)19(13-44-32)38-15-34-25-27(36-30(33)37-28(25)38)35-29(43)20-8-9-22(41)46-20/h1,10-11,15,19-20,26,39H,8-9,12-14H2,2-6H3,(H,35,36,37,43)/t19?,20-,26+,32-/m1/s1
InChIKeyZRENWRRFTXQXJW-YSUYHQIDSA-N
XLogP2.37
TPSA181.06 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.65
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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

[(2R,3S)-4-[2-chloro-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylimino]purin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 166754246
dodecyl [(2R,3S)-2-ethynyl-4-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl carbonate
CID 156861175
[(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
3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoic acid;(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethyl-2-ethynyloxolan-3-ol;[(2S,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethyl-2-ethynyloxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate;[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate;bicyclo[2.2.2]octane-1-carboxylic acid;sulfane
CID 167708834
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
[(2R,3S,5R)-5-[2-chloro-6-imino-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]purin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 156861272
[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate
CID 166026773
[(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
[(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-[2-chloro-6-(spiro[3.5]nonane-2-carbonylamino)purin-9-yl]-2-methyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 163671993
[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,3S,5R)-5-[2-chloro-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]purin-9-yl]-2-(hydroxymethyl)-2-methyloxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 156861161

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C#C[C@]1(CO)OCC(n2cnc3c(NC(=O)[C@H]4CCC(=O)O4)nc(F)nc32)[C@@H]1OC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is ZRENWRRFTXQXJW-YSUYHQIDSA-N. The full InChI is InChI=1S/C32H34FN5O9/c1-7-32(14-39)26(47-23(42)12-31(5,6)24-17(3)10-16(2)11-21(24)45-18(4)40)19(13-44-32)38-15-34-25-27(36-30(33)37-28(25)38)35-29(43)20-8-9-22(41)46-20/h1,10-11,15,19-20,26,39H,8-9,12-14H2,2-6H3,(H,35,36,37,43)/t19?,20-,26+,32-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 651.65 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 166754265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).