8-bromo-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione

C12H11BrN6O2S — CID 661449

IUPAC8-bromo-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCSc1ncccn1
InChIInChI=1S/C12H11BrN6O2S/c1-18-8-7(9(20)17-12(18)21)19(10(13)16-8)5-6-22-11-14-3-2-4-15-11/h2-4H,5-6H2,1H3,(H,17,20,21)
InChIKeyNANRDHMGNGOEQN-UHFFFAOYSA-N
MW383.23 g/mol
LogP0.77
Rot. Bonds4

About 8-bromo-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione

8-bromo-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione (PubChem CID 661449) has the molecular formula C12H11BrN6O2S and a molecular weight of 383.23 g/mol. Its IUPAC name is 8-bromo-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-bromo-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione
PubChem CID661449
Molecular FormulaC12H11BrN6O2S
Molecular Weight383.23 g/mol
Exact Mass381.98
IUPAC Name8-bromo-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCSc1ncccn1
InChIInChI=1S/C12H11BrN6O2S/c1-18-8-7(9(20)17-12(18)21)19(10(13)16-8)5-6-22-11-14-3-2-4-15-11/h2-4H,5-6H2,1H3,(H,17,20,21)
InChIKeyNANRDHMGNGOEQN-UHFFFAOYSA-N
XLogP0.77
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.23
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione?
The IUPAC name of 8-bromo-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione (CID 661449) is 8-bromo-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione.
What is the SMILES notation for 8-bromo-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione?
The canonical SMILES for 8-bromo-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCSc1ncccn1.
What is the InChIKey of 8-bromo-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione?
The InChIKey is NANRDHMGNGOEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN6O2S/c1-18-8-7(9(20)17-12(18)21)19(10(13)16-8)5-6-22-11-14-3-2-4-15-11/h2-4H,5-6H2,1H3,(H,17,20,21).
What are the key properties of 8-bromo-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione?
8-bromo-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione has a molecular weight of 383.23 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione is sourced from PubChem (CID 661449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).