[(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phenylsulfanylmethyl)oxolan-3-yl] acetate

C20H21N5O6S — CID 135485610

IUPAC[(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phenylsulfanylmethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](CSc2ccccc2)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C20H21N5O6S/c1-10(26)29-15-13(8-32-12-6-4-3-5-7-12)31-19(16(15)30-11(2)27)25-9-22-14-17(25)23-20(21)24-18(14)28/h3-7,9,13,15-16,19H,8H2,1-2H3,(H3,21,23,24,28)/t13-,15-,16-,19-/m1/s1
InChIKeyIRUJWRVLJAPULX-NVQRDWNXSA-N
MW459.48 g/mol
LogP1.25
Rot. Bonds6

About [(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phenylsulfanylmethyl)oxolan-3-yl] acetate

[(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phenylsulfanylmethyl)oxolan-3-yl] acetate (PubChem CID 135485610) has the molecular formula C20H21N5O6S and a molecular weight of 459.48 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phenylsulfanylmethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phenylsulfanylmethyl)oxolan-3-yl] acetate
PubChem CID135485610
Molecular FormulaC20H21N5O6S
Molecular Weight459.48 g/mol
Exact Mass459.12
IUPAC Name[(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phenylsulfanylmethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](CSc2ccccc2)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C20H21N5O6S/c1-10(26)29-15-13(8-32-12-6-4-3-5-7-12)31-19(16(15)30-11(2)27)25-9-22-14-17(25)23-20(21)24-18(14)28/h3-7,9,13,15-16,19H,8H2,1-2H3,(H3,21,23,24,28)/t13-,15-,16-,19-/m1/s1
InChIKeyIRUJWRVLJAPULX-NVQRDWNXSA-N
XLogP1.25
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.48
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 135978131
[(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 135870977
[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate
CID 136994610
[(2R,3S,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 163199379
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-(2-amino-6-oxo-1H-purin-9-yl)oxan-3-yl] acetate
CID 136736177
[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 136752831
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 163261814
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate
CID 176589166
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate
CID 136649608
[2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] acetate
CID 170421052
[(2S,3R,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 136842941
[(2R,3R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-[[di(propan-2-yl)silyloxy-di(propan-2-yl)silyl]oxymethyl]-4-hydroxyoxolan-3-yl] acetate
CID 137330992

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phenylsulfanylmethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phenylsulfanylmethyl)oxolan-3-yl] acetate (CID 135485610) is [(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phenylsulfanylmethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phenylsulfanylmethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phenylsulfanylmethyl)oxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](CSc2ccccc2)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phenylsulfanylmethyl)oxolan-3-yl] acetate?
The InChIKey is IRUJWRVLJAPULX-NVQRDWNXSA-N. The full InChI is InChI=1S/C20H21N5O6S/c1-10(26)29-15-13(8-32-12-6-4-3-5-7-12)31-19(16(15)30-11(2)27)25-9-22-14-17(25)23-20(21)24-18(14)28/h3-7,9,13,15-16,19H,8H2,1-2H3,(H3,21,23,24,28)/t13-,15-,16-,19-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phenylsulfanylmethyl)oxolan-3-yl] acetate?
[(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phenylsulfanylmethyl)oxolan-3-yl] acetate has a molecular weight of 459.48 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phenylsulfanylmethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 135485610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).