[3-acetyloxy-2-[(6-methylsulfanylpurin-9-yl)methoxy]propyl] acetate

C14H18N4O5S — CID 67883597

IUPAC[3-acetyloxy-2-[(6-methylsulfanylpurin-9-yl)methoxy]propyl] acetate
SMILESCSc1ncnc2c1ncn2COC(COC(C)=O)COC(C)=O
InChIInChI=1S/C14H18N4O5S/c1-9(19)21-4-11(5-22-10(2)20)23-8-18-7-17-12-13(18)15-6-16-14(12)24-3/h6-7,11H,4-5,8H2,1-3H3
InChIKeyQPWOPRMODAKWRJ-UHFFFAOYSA-N
MW354.39 g/mol
LogP1.02
Rot. Bonds8

About [3-acetyloxy-2-[(6-methylsulfanylpurin-9-yl)methoxy]propyl] acetate

[3-acetyloxy-2-[(6-methylsulfanylpurin-9-yl)methoxy]propyl] acetate (PubChem CID 67883597) has the molecular formula C14H18N4O5S and a molecular weight of 354.39 g/mol. Its IUPAC name is [3-acetyloxy-2-[(6-methylsulfanylpurin-9-yl)methoxy]propyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-2-[(6-methylsulfanylpurin-9-yl)methoxy]propyl] acetate
PubChem CID67883597
Molecular FormulaC14H18N4O5S
Molecular Weight354.39 g/mol
Exact Mass354.10
IUPAC Name[3-acetyloxy-2-[(6-methylsulfanylpurin-9-yl)methoxy]propyl] acetate
SMILESCSc1ncnc2c1ncn2COC(COC(C)=O)COC(C)=O
InChIInChI=1S/C14H18N4O5S/c1-9(19)21-4-11(5-22-10(2)20)23-8-18-7-17-12-13(18)15-6-16-14(12)24-3/h6-7,11H,4-5,8H2,1-3H3
InChIKeyQPWOPRMODAKWRJ-UHFFFAOYSA-N
XLogP1.02
TPSA105.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [3-acetyloxy-2-[(6-methylsulfanylpurin-9-yl)methoxy]propyl] acetate with MolForge

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Related Compounds

[2-[(6-aminopurin-9-yl)methoxy]-3-methoxycarbonyloxypropyl] methyl carbonate
CID 70449513
[2-[(6-aminopurin-9-yl)methoxy]-3-butoxycarbonyloxypropyl] butyl carbonate
CID 70450455
[2-[[2-(dimethylamino)-6-methylsulfanylpurin-9-yl]methoxy]-3-hexadecanoyloxypropyl] hexadecanoate
CID 67883790
[(2S)-3-(6-acetamidopurin-9-yl)-2-acetyloxypropyl] acetate
CID 7308373
1-[(4-methoxyphenyl)-diphenylmethoxy]-2-[(6-methylsulfanylpurin-9-yl)methoxy]propane-1,3-diol
CID 67883438
2-[(6-aminopurin-9-yl)methoxy]-3-chloropropan-1-ol
CID 14410788
[3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-2-amino-3-methylbutanoate
CID 135465377
[3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate
CID 163202802
3-[hydroxy-(6-methylsulfanylpurin-9-yl)methoxy]propan-1-ol
CID 19791418
[3-acetyloxy-2-[(2-nitroimidazol-1-yl)methoxy]propyl] acetate
CID 15623416
2-[(6-chloropurin-9-yl)methylsulfanyl]ethyl acetate
CID 12899590
[3-(18F)fluoro-2-[(2-nitroimidazol-1-yl)methoxy]propyl] acetate
CID 10220814

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-[(6-methylsulfanylpurin-9-yl)methoxy]propyl] acetate?
The IUPAC name of [3-acetyloxy-2-[(6-methylsulfanylpurin-9-yl)methoxy]propyl] acetate (CID 67883597) is [3-acetyloxy-2-[(6-methylsulfanylpurin-9-yl)methoxy]propyl] acetate.
What is the SMILES notation for [3-acetyloxy-2-[(6-methylsulfanylpurin-9-yl)methoxy]propyl] acetate?
The canonical SMILES for [3-acetyloxy-2-[(6-methylsulfanylpurin-9-yl)methoxy]propyl] acetate is CSc1ncnc2c1ncn2COC(COC(C)=O)COC(C)=O.
What is the InChIKey of [3-acetyloxy-2-[(6-methylsulfanylpurin-9-yl)methoxy]propyl] acetate?
The InChIKey is QPWOPRMODAKWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O5S/c1-9(19)21-4-11(5-22-10(2)20)23-8-18-7-17-12-13(18)15-6-16-14(12)24-3/h6-7,11H,4-5,8H2,1-3H3.
What are the key properties of [3-acetyloxy-2-[(6-methylsulfanylpurin-9-yl)methoxy]propyl] acetate?
[3-acetyloxy-2-[(6-methylsulfanylpurin-9-yl)methoxy]propyl] acetate has a molecular weight of 354.39 g/mol, XLogP of 1.02, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-[(6-methylsulfanylpurin-9-yl)methoxy]propyl] acetate is sourced from PubChem (CID 67883597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).