[(2R,3R,4S)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate

C16H22ClN5O6S — CID 118633386

IUPAC[(2R,3R,4S)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate
SMILESCCC1(COS(C)(=O)=O)O[C@@H](n2cnc3c(Cl)nc(N)nc32)[C@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C16H22ClN5O6S/c1-5-16(6-26-29(4,24)25)8(2)11(27-9(3)23)14(28-16)22-7-19-10-12(17)20-15(18)21-13(10)22/h7-8,11,14H,5-6H2,1-4H3,(H2,18,20,21)/t8-,11+,14+,16?/m0/s1
InChIKeyDYRMMKGRXJULGQ-CAMJAJLSSA-N
MW447.90 g/mol
LogP1.28
Rot. Bonds6

About [(2R,3R,4S)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate

[(2R,3R,4S)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate (PubChem CID 118633386) has the molecular formula C16H22ClN5O6S and a molecular weight of 447.90 g/mol. Its IUPAC name is [(2R,3R,4S)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate
PubChem CID118633386
Molecular FormulaC16H22ClN5O6S
Molecular Weight447.90 g/mol
Exact Mass447.10
IUPAC Name[(2R,3R,4S)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate
SMILESCCC1(COS(C)(=O)=O)O[C@@H](n2cnc3c(Cl)nc(N)nc32)[C@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C16H22ClN5O6S/c1-5-16(6-26-29(4,24)25)8(2)11(27-9(3)23)14(28-16)22-7-19-10-12(17)20-15(18)21-13(10)22/h7-8,11,14H,5-6H2,1-4H3,(H2,18,20,21)/t8-,11+,14+,16?/m0/s1
InChIKeyDYRMMKGRXJULGQ-CAMJAJLSSA-N
XLogP1.28
TPSA148.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.90
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 134235475
[(2R,4R)-2-(2-amino-6-chloropurin-9-yl)-4-butoxy-3-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate
CID 90125441
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 10788628
hexasodium;[(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethyloxolan-3-yl]oxyphosphanide;[(2S,3S,4S,5R)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphanide;[(2S,3S,4S,5R)-4-acetyloxy-2-ethyl-5-(2-methyl-6-oxo-1H-purin-9-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl]oxyphosphanide;[(2S,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethyl-4-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphanide;[(2S,3S,4R)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethyloxolan-3-yl]oxyphosphanide;[(2S,3S,4S,5R)-2-ethyl-5-(2-methyl-6-oxo-1H-purin-9-yl)-2-(methylsulfonyloxymethyl)-4-(trifluoromethylsulfonyloxy)oxolan-3-yl]oxyphosphanide
CID 159684881
[(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(ethylsulfanylmethyl)oxolan-3-yl] acetate
CID 10950044
[(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(propylsulfanylmethyl)oxolan-3-yl] acetate
CID 11037606
[(2R,3R,4R,5R)-4-acetyloxy-5-(2,6-dichloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate
CID 10480462
trisodium;[(3R,4S)-2-acetyloxy-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate;[(2R,3R,4S)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate;[(1S,3R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol;[(1R,3R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl benzoate;[(1R,3R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate;6-chloro-7H-purin-2-amine;dichlorophosphorylmethane;ethanolate;methane;propan-2-yl (2R)-2-aminopropanoate;benzoate;hydroxide;hydrochloride
CID 159160959
[2-(2-amino-6-chloropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate
CID 4269989
[3-(2-amino-6-ethoxypurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate
CID 123799522
[(2S,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate
CID 118465846
[(2R,3S,5S)-3-acetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87601224

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate (CID 118633386) is [(2R,3R,4S)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate is CCC1(COS(C)(=O)=O)O[C@@H](n2cnc3c(Cl)nc(N)nc32)[C@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of [(2R,3R,4S)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate?
The InChIKey is DYRMMKGRXJULGQ-CAMJAJLSSA-N. The full InChI is InChI=1S/C16H22ClN5O6S/c1-5-16(6-26-29(4,24)25)8(2)11(27-9(3)23)14(28-16)22-7-19-10-12(17)20-15(18)21-13(10)22/h7-8,11,14H,5-6H2,1-4H3,(H2,18,20,21)/t8-,11+,14+,16?/m0/s1.
What are the key properties of [(2R,3R,4S)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate?
[(2R,3R,4S)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate has a molecular weight of 447.90 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 118633386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).