8-bromo-3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione

C11H11BrN6O2S2 — CID 663033

IUPAC8-bromo-3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
SMILESCc1nnc(SCCn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)s1
InChIInChI=1S/C11H11BrN6O2S2/c1-5-15-16-11(22-5)21-4-3-18-6-7(13-9(18)12)17(2)10(20)14-8(6)19/h3-4H2,1-2H3,(H,14,19,20)
InChIKeyAOWPQVXTYUZVHD-UHFFFAOYSA-N
MW403.29 g/mol
LogP1.14
Rot. Bonds4

About 8-bromo-3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione

8-bromo-3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione (PubChem CID 663033) has the molecular formula C11H11BrN6O2S2 and a molecular weight of 403.29 g/mol. Its IUPAC name is 8-bromo-3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione.

Molecular Properties

Compound Name8-bromo-3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
PubChem CID663033
Molecular FormulaC11H11BrN6O2S2
Molecular Weight403.29 g/mol
Exact Mass401.96
IUPAC Name8-bromo-3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
SMILESCc1nnc(SCCn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)s1
InChIInChI=1S/C11H11BrN6O2S2/c1-5-15-16-11(22-5)21-4-3-18-6-7(13-9(18)12)17(2)10(20)14-8(6)19/h3-4H2,1-2H3,(H,14,19,20)
InChIKeyAOWPQVXTYUZVHD-UHFFFAOYSA-N
XLogP1.14
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-bromo-3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione with MolForge

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Related Compounds

8-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
CID 6998161
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione
CID 1409614
3-methyl-7-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-8-piperidin-1-ylpurine-2,6-dione
CID 667409
8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione
CID 3736328
8-bromo-3-methyl-7-propylpurine-2,6-dione
CID 747357
2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethyl carbamimidothioate
CID 1396558
3-methyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-pentylpurine-2,6-dione
CID 82018460
8-bromo-7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-methylpurine-2,6-dione
CID 4897575
3-methyl-7-[(2R)-2-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-8-pyrrolidin-1-ylpurine-2,6-dione
CID 40615043
8-bromo-7-(3-bromobutyl)-3-methylpurine-2,6-dione
CID 16810382
8-[3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propylsulfanyl]-3-methyl-7-pentylpurine-2,6-dione
CID 3113208
8-bromo-7-(5-chloropentyl)-3-methylpurine-2,6-dione
CID 3097609

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione?
The IUPAC name of 8-bromo-3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione (CID 663033) is 8-bromo-3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione.
What is the SMILES notation for 8-bromo-3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione?
The canonical SMILES for 8-bromo-3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione is Cc1nnc(SCCn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)s1.
What is the InChIKey of 8-bromo-3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione?
The InChIKey is AOWPQVXTYUZVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN6O2S2/c1-5-15-16-11(22-5)21-4-3-18-6-7(13-9(18)12)17(2)10(20)14-8(6)19/h3-4H2,1-2H3,(H,14,19,20).
What are the key properties of 8-bromo-3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione?
8-bromo-3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione has a molecular weight of 403.29 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione is sourced from PubChem (CID 663033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).