[3-acetyloxy-4-methyl-5-(6-methyl-2-methylsulfanylpurin-9-yl)oxolan-2-yl]methyl acetate

C17H22N4O5S — CID 76798936

IUPAC[3-acetyloxy-4-methyl-5-(6-methyl-2-methylsulfanylpurin-9-yl)oxolan-2-yl]methyl acetate
SMILESCSc1nc(C)c2ncn(C3OC(COC(C)=O)C(OC(C)=O)C3C)c2n1
InChIInChI=1S/C17H22N4O5S/c1-8-14(25-11(4)23)12(6-24-10(3)22)26-16(8)21-7-18-13-9(2)19-17(27-5)20-15(13)21/h7-8,12,14,16H,6H2,1-5H3
InChIKeyQEEFDYAKHIOBBU-UHFFFAOYSA-N
MW394.45 g/mol
LogP1.88
Rot. Bonds5

About [3-acetyloxy-4-methyl-5-(6-methyl-2-methylsulfanylpurin-9-yl)oxolan-2-yl]methyl acetate

[3-acetyloxy-4-methyl-5-(6-methyl-2-methylsulfanylpurin-9-yl)oxolan-2-yl]methyl acetate (PubChem CID 76798936) has the molecular formula C17H22N4O5S and a molecular weight of 394.45 g/mol. Its IUPAC name is [3-acetyloxy-4-methyl-5-(6-methyl-2-methylsulfanylpurin-9-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3-acetyloxy-4-methyl-5-(6-methyl-2-methylsulfanylpurin-9-yl)oxolan-2-yl]methyl acetate
PubChem CID76798936
Molecular FormulaC17H22N4O5S
Molecular Weight394.45 g/mol
Exact Mass394.13
IUPAC Name[3-acetyloxy-4-methyl-5-(6-methyl-2-methylsulfanylpurin-9-yl)oxolan-2-yl]methyl acetate
SMILESCSc1nc(C)c2ncn(C3OC(COC(C)=O)C(OC(C)=O)C3C)c2n1
InChIInChI=1S/C17H22N4O5S/c1-8-14(25-11(4)23)12(6-24-10(3)22)26-16(8)21-7-18-13-9(2)19-17(27-5)20-15(13)21/h7-8,12,14,16H,6H2,1-5H3
InChIKeyQEEFDYAKHIOBBU-UHFFFAOYSA-N
XLogP1.88
TPSA105.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R,5R)-3,4-diacetyloxy-5-(2-bromo-6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 89143012
[(2S,3R,4R,5R)-4-acetyloxy-3-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 58619213
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 10249924
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylsulfanyl-2-oxo-1,3,5-triazin-1-yl)oxan-2-yl]methyl acetate
CID 102411723
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87921820
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 10788628
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-bromo-7-chloroimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl acetate
CID 155374716
[(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
[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 101134697
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(ethylamino)-2-iodopurin-9-yl]oxolan-2-yl]methyl acetate
CID 87730935
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-iodo-[1,2,4]triazolo[3,4-f]purin-7-yl)oxolan-2-yl]methyl acetate
CID 10674084

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-4-methyl-5-(6-methyl-2-methylsulfanylpurin-9-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [3-acetyloxy-4-methyl-5-(6-methyl-2-methylsulfanylpurin-9-yl)oxolan-2-yl]methyl acetate (CID 76798936) is [3-acetyloxy-4-methyl-5-(6-methyl-2-methylsulfanylpurin-9-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [3-acetyloxy-4-methyl-5-(6-methyl-2-methylsulfanylpurin-9-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [3-acetyloxy-4-methyl-5-(6-methyl-2-methylsulfanylpurin-9-yl)oxolan-2-yl]methyl acetate is CSc1nc(C)c2ncn(C3OC(COC(C)=O)C(OC(C)=O)C3C)c2n1.
What is the InChIKey of [3-acetyloxy-4-methyl-5-(6-methyl-2-methylsulfanylpurin-9-yl)oxolan-2-yl]methyl acetate?
The InChIKey is QEEFDYAKHIOBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5S/c1-8-14(25-11(4)23)12(6-24-10(3)22)26-16(8)21-7-18-13-9(2)19-17(27-5)20-15(13)21/h7-8,12,14,16H,6H2,1-5H3.
What are the key properties of [3-acetyloxy-4-methyl-5-(6-methyl-2-methylsulfanylpurin-9-yl)oxolan-2-yl]methyl acetate?
[3-acetyloxy-4-methyl-5-(6-methyl-2-methylsulfanylpurin-9-yl)oxolan-2-yl]methyl acetate has a molecular weight of 394.45 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-4-methyl-5-(6-methyl-2-methylsulfanylpurin-9-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 76798936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).