8-bromo-3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione

C12H12BrN5O2S2 — CID 661370

IUPAC8-bromo-3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
SMILESCc1csc(SCCn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)n1
InChIInChI=1S/C12H12BrN5O2S2/c1-6-5-22-12(14-6)21-4-3-18-7-8(15-10(18)13)17(2)11(20)16-9(7)19/h5H,3-4H2,1-2H3,(H,16,19,20)
InChIKeyGCCFEKMWKNARSF-UHFFFAOYSA-N
MW402.30 g/mol
LogP1.74
Rot. Bonds4

About 8-bromo-3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione

8-bromo-3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione (PubChem CID 661370) has the molecular formula C12H12BrN5O2S2 and a molecular weight of 402.30 g/mol. Its IUPAC name is 8-bromo-3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione.

Molecular Properties

Compound Name8-bromo-3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
PubChem CID661370
Molecular FormulaC12H12BrN5O2S2
Molecular Weight402.30 g/mol
Exact Mass400.96
IUPAC Name8-bromo-3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
SMILESCc1csc(SCCn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)n1
InChIInChI=1S/C12H12BrN5O2S2/c1-6-5-22-12(14-6)21-4-3-18-7-8(15-10(18)13)17(2)11(20)16-9(7)19/h5H,3-4H2,1-2H3,(H,16,19,20)
InChIKeyGCCFEKMWKNARSF-UHFFFAOYSA-N
XLogP1.74
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 51.74
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-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione?
The IUPAC name of 8-bromo-3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione (CID 661370) is 8-bromo-3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione.
What is the SMILES notation for 8-bromo-3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione?
The canonical SMILES for 8-bromo-3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione is Cc1csc(SCCn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)n1.
What is the InChIKey of 8-bromo-3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione?
The InChIKey is GCCFEKMWKNARSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5O2S2/c1-6-5-22-12(14-6)21-4-3-18-7-8(15-10(18)13)17(2)11(20)16-9(7)19/h5H,3-4H2,1-2H3,(H,16,19,20).
What are the key properties of 8-bromo-3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione?
8-bromo-3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione has a molecular weight of 402.30 g/mol, XLogP of 1.74, 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-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione is sourced from PubChem (CID 661370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).