[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(2-hydroxyethylsulfanylmethyl)oxolan-3-yl] acetate

C16H21N5O6S — CID 10409349

IUPAC[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(2-hydroxyethylsulfanylmethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](CSCCO)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C16H21N5O6S/c1-8(23)25-12-10(5-28-4-3-22)27-16(13(12)26-9(2)24)21-7-20-11-14(17)18-6-19-15(11)21/h6-7,10,12-13,16,22H,3-5H2,1-2H3,(H2,17,18,19)/t10-,12-,13-,16-/m1/s1
InChIKeyJODHHOQFKGYHDT-XNIJJKJLSA-N
MW411.44 g/mol
LogP-0.11
Rot. Bonds7

About [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(2-hydroxyethylsulfanylmethyl)oxolan-3-yl] acetate

[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(2-hydroxyethylsulfanylmethyl)oxolan-3-yl] acetate (PubChem CID 10409349) has the molecular formula C16H21N5O6S and a molecular weight of 411.44 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(2-hydroxyethylsulfanylmethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(2-hydroxyethylsulfanylmethyl)oxolan-3-yl] acetate
PubChem CID10409349
Molecular FormulaC16H21N5O6S
Molecular Weight411.44 g/mol
Exact Mass411.12
IUPAC Name[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(2-hydroxyethylsulfanylmethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](CSCCO)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C16H21N5O6S/c1-8(23)25-12-10(5-28-4-3-22)27-16(13(12)26-9(2)24)21-7-20-11-14(17)18-6-19-15(11)21/h6-7,10,12-13,16,22H,3-5H2,1-2H3,(H2,17,18,19)/t10-,12-,13-,16-/m1/s1
InChIKeyJODHHOQFKGYHDT-XNIJJKJLSA-N
XLogP-0.11
TPSA151.68 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.44
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfanylmethyl]oxolan-3-yl] acetate
CID 46915762
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 118466014
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 154585666
[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(ethylcarbamoyl)oxolan-3-yl] acetate
CID 3045032
[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10436605
[(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(propylsulfanylmethyl)oxolan-3-yl] acetate
CID 11037606
[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 146018019
2-[[(2S,3S,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methylsulfanyl]ethyl acetate
CID 45272313
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(3-hydroxypropylsulfanylmethyl)oxolane-3,4-diol
CID 45271406
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 10249924

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(2-hydroxyethylsulfanylmethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(2-hydroxyethylsulfanylmethyl)oxolan-3-yl] acetate (CID 10409349) is [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(2-hydroxyethylsulfanylmethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(2-hydroxyethylsulfanylmethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(2-hydroxyethylsulfanylmethyl)oxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](CSCCO)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(2-hydroxyethylsulfanylmethyl)oxolan-3-yl] acetate?
The InChIKey is JODHHOQFKGYHDT-XNIJJKJLSA-N. The full InChI is InChI=1S/C16H21N5O6S/c1-8(23)25-12-10(5-28-4-3-22)27-16(13(12)26-9(2)24)21-7-20-11-14(17)18-6-19-15(11)21/h6-7,10,12-13,16,22H,3-5H2,1-2H3,(H2,17,18,19)/t10-,12-,13-,16-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(2-hydroxyethylsulfanylmethyl)oxolan-3-yl] acetate?
[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(2-hydroxyethylsulfanylmethyl)oxolan-3-yl] acetate has a molecular weight of 411.44 g/mol, XLogP of -0.11, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(2-hydroxyethylsulfanylmethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 10409349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).