7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-bromo-1,3-dimethylpurine-2,6-dione

C16H14BrN5O3S — CID 661996

IUPAC7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-bromo-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Br)n2CCSc2nc3ccccc3o2)n(C)c1=O
InChIInChI=1S/C16H14BrN5O3S/c1-20-12-11(13(23)21(2)16(20)24)22(14(17)19-12)7-8-26-15-18-9-5-3-4-6-10(9)25-15/h3-6H,7-8H2,1-2H3
InChIKeyMFCSRCGXHZOUMY-UHFFFAOYSA-N
MW436.29 g/mol
LogP2.13
Rot. Bonds4

About 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-bromo-1,3-dimethylpurine-2,6-dione

7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-bromo-1,3-dimethylpurine-2,6-dione (PubChem CID 661996) has the molecular formula C16H14BrN5O3S and a molecular weight of 436.29 g/mol. Its IUPAC name is 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-bromo-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-bromo-1,3-dimethylpurine-2,6-dione
PubChem CID661996
Molecular FormulaC16H14BrN5O3S
Molecular Weight436.29 g/mol
Exact Mass435.00
IUPAC Name7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-bromo-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Br)n2CCSc2nc3ccccc3o2)n(C)c1=O
InChIInChI=1S/C16H14BrN5O3S/c1-20-12-11(13(23)21(2)16(20)24)22(14(17)19-12)7-8-26-15-18-9-5-3-4-6-10(9)25-15/h3-6H,7-8H2,1-2H3
InChIKeyMFCSRCGXHZOUMY-UHFFFAOYSA-N
XLogP2.13
TPSA87.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.29
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-bromo-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-bromo-1,3-dimethylpurine-2,6-dione (CID 661996) is 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-bromo-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-bromo-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-bromo-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(Br)n2CCSc2nc3ccccc3o2)n(C)c1=O.
What is the InChIKey of 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-bromo-1,3-dimethylpurine-2,6-dione?
The InChIKey is MFCSRCGXHZOUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5O3S/c1-20-12-11(13(23)21(2)16(20)24)22(14(17)19-12)7-8-26-15-18-9-5-3-4-6-10(9)25-15/h3-6H,7-8H2,1-2H3.
What are the key properties of 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-bromo-1,3-dimethylpurine-2,6-dione?
7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-bromo-1,3-dimethylpurine-2,6-dione has a molecular weight of 436.29 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-bromo-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 661996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).