Basic information
- CAS
326918-96-1- Standard SMILES
Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)O)n2Cc1cccc(Br)c1- InChIKey
MLUFOLLCNYSKJF-UHFFFAOYSA-N- Molecular formula
- C15H13BrN4O4S
- Average molar mass
- 425.3 g/mol
- Monoisotopic mass
- 423.98409
Names & identifiers
- Preferred name
- {[7-(3-Bromobenzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-YL]sulfanyl}acetic acid
- IUPAC
- 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetic acid
- English name
- {[7-(3-Bromobenzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}acetic acid
- Molecular formula
- C15H13BrN4O4S
- Molecular weight
- 425.26
Names & synonyms
{[7-(3-BROMOBENZYL)-3-METHYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-8-YL]SULFANYL}ACETIC ACIDCambridge id 5648020AKOS024422539ST111039AG-690/36946077({7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-1H-purin-8-yl}sulfanyl)acetic acid{[7-(3-bromobenzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]thio}acetic acidAcetic acid, 2-[[7-[(3-bromophenyl)methyl]-2,3,6,7-tetrahydro-3-methyl-2,6-dioxo-1H-purin-8-yl]thio]-
Database identifiers
- CAS
326918-96-1- PubChem CID
- 985653
- EC Number
- 104-786-7
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 130 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 566
Physicochemical properties
- Density
- 1.811 · 1.811±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.267 · 3.267±0.10(predicted)
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMA ALDRICH IRELAND LTD[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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