7-[(3-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione

C20H20BrN5O3S — CID 90403767

IUPAC7-[(3-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
SMILESCCc1coc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)n1
InChIInChI=1S/C20H20BrN5O3S/c1-4-14-10-29-15(22-14)11-30-19-23-17-16(18(27)25(3)20(28)24(17)2)26(19)9-12-6-5-7-13(21)8-12/h5-8,10H,4,9,11H2,1-3H3
InChIKeyOHQVTUKAWXWWNK-UHFFFAOYSA-N
MW490.38 g/mol
LogP3.09
Rot. Bonds6

About 7-[(3-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione

7-[(3-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 90403767) has the molecular formula C20H20BrN5O3S and a molecular weight of 490.38 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
PubChem CID90403767
Molecular FormulaC20H20BrN5O3S
Molecular Weight490.38 g/mol
Exact Mass489.05
IUPAC Name7-[(3-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
SMILESCCc1coc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)n1
InChIInChI=1S/C20H20BrN5O3S/c1-4-14-10-29-15(22-14)11-30-19-23-17-16(18(27)25(3)20(28)24(17)2)26(19)9-12-6-5-7-13(21)8-12/h5-8,10H,4,9,11H2,1-3H3
InChIKeyOHQVTUKAWXWWNK-UHFFFAOYSA-N
XLogP3.09
TPSA87.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.38
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(3-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione (CID 90403767) is 7-[(3-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione is CCc1coc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)n1.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is OHQVTUKAWXWWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O3S/c1-4-14-10-29-15(22-14)11-30-19-23-17-16(18(27)25(3)20(28)24(17)2)26(19)9-12-6-5-7-13(21)8-12/h5-8,10H,4,9,11H2,1-3H3.
What are the key properties of 7-[(3-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione?
7-[(3-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 490.38 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 90403767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).