2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-4-hydroxy-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid

C20H24FN5O6 — CID 138675385

IUPAC2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-4-hydroxy-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid
SMILESC#C[C@@]1(O)[C@H](n2cnc3c(N)ncnc32)O[C@@](F)(COC(=O)C(C)C)[C@H]1C(C)(C)C(=O)O
InChIInChI=1S/C20H24FN5O6/c1-6-19(30)15(18(4,5)17(28)29)20(21,7-31-14(27)10(2)3)32-16(19)26-9-25-11-12(22)23-8-24-13(11)26/h1,8-10,15-16,30H,7H2,2-5H3,(H,28,29)(H2,22,23,24)/t15-,16+,19-,20-/m0/s1
InChIKeyLZZOCVVRWISKAO-JSJNYSNDSA-N
MW449.44 g/mol
LogP0.89
Rot. Bonds6

About 2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-4-hydroxy-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid

2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-4-hydroxy-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid (PubChem CID 138675385) has the molecular formula C20H24FN5O6 and a molecular weight of 449.44 g/mol. Its IUPAC name is 2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-4-hydroxy-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-4-hydroxy-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid
PubChem CID138675385
Molecular FormulaC20H24FN5O6
Molecular Weight449.44 g/mol
Exact Mass449.17
IUPAC Name2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-4-hydroxy-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid
SMILESC#C[C@@]1(O)[C@H](n2cnc3c(N)ncnc32)O[C@@](F)(COC(=O)C(C)C)[C@H]1C(C)(C)C(=O)O
InChIInChI=1S/C20H24FN5O6/c1-6-19(30)15(18(4,5)17(28)29)20(21,7-31-14(27)10(2)3)32-16(19)26-9-25-11-12(22)23-8-24-13(11)26/h1,8-10,15-16,30H,7H2,2-5H3,(H,28,29)(H2,22,23,24)/t15-,16+,19-,20-/m0/s1
InChIKeyLZZOCVVRWISKAO-JSJNYSNDSA-N
XLogP0.89
TPSA162.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-(methoxymethyl)-2-methyloxolane-3,4-diol
CID 144766649
[(2S,3S,5S)-5-(6-aminopurin-9-yl)-5-cyano-2-fluoro-3-hydroxyoxolan-2-yl]methyl 2-methylpropanoate
CID 164881843
(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-3-ethynyl-5-fluoro-5-(hydroxymethyl)-4-methyloxolan-3-ol;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol;[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-4-hydroxy-3-methyloxolan-2-yl]methyl decanoate;(2R,3S,4S,5S)-3-ethynyl-5-fluoro-4-methyl-2-[6-(2-tritioethylamino)purin-9-yl]-5-(3-tritiooxypropyl)oxolan-3-ol;(2S,3S,4R,5R)-4-ethynyl-2-fluoro-5-[6-(2-tritioethylamino)purin-9-yl]-2-(3-tritiooxypropyl)oxolane-3,4-diol
CID 161303750
(1R,3R,4R,5R)-3-(6-aminopurin-9-yl)-4-ethynyl-1-(fluoromethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol
CID 144985511
2-amino-9-[(2R,3S,4S,5S)-3-ethynyl-4,5-difluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136981818
[(1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-4-ethynyl-1-(fluoromethyl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 129150005
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 164882070
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate
CID 11667211
[5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4,4-difluorooxolan-2-yl]methanol
CID 144900246
[[5-(6-aminopurin-9-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 123147895
tert-butyl N-[9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]carbamate
CID 138675370
(2S)-2-[4-ethynyl-2-fluoro-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl]dodecanoic acid
CID 134249241

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-4-hydroxy-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-4-hydroxy-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid (CID 138675385) is 2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-4-hydroxy-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-4-hydroxy-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-4-hydroxy-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid is C#C[C@@]1(O)[C@H](n2cnc3c(N)ncnc32)O[C@@](F)(COC(=O)C(C)C)[C@H]1C(C)(C)C(=O)O.
What is the InChIKey of 2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-4-hydroxy-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid?
The InChIKey is LZZOCVVRWISKAO-JSJNYSNDSA-N. The full InChI is InChI=1S/C20H24FN5O6/c1-6-19(30)15(18(4,5)17(28)29)20(21,7-31-14(27)10(2)3)32-16(19)26-9-25-11-12(22)23-8-24-13(11)26/h1,8-10,15-16,30H,7H2,2-5H3,(H,28,29)(H2,22,23,24)/t15-,16+,19-,20-/m0/s1.
What are the key properties of 2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-4-hydroxy-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid?
2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-4-hydroxy-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid has a molecular weight of 449.44 g/mol, XLogP of 0.89, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-4-hydroxy-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 138675385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).