Basic information
- CAS
1874-58-4- Standard SMILES
Nc1nc(SCc2ccccc2)c2[nH]cnc2n1- InChIKey
JQMGATKUPCKDEG-UHFFFAOYSA-N- Molecular formula
- C12H11N5S
- Average molar mass
- 257.32 g/mol
- Monoisotopic mass
- 257.07351655
Overview
2-Amino-6-(benzylthio)purine is a thiopurine.
Names & identifiers
- Preferred name
- 6-Benzylthioguanine
- IUPAC
- 6-benzylsulfanyl-7H-purin-2-amine
- English name
- 6-[(phenylmethyl)thio]-1H-purin-2-amine
- Molecular formula
- C12H11N5S
- Molecular weight
- 257.31424
Names & synonyms
6-Benzylthioguanine2-Amino-6-(benzylthio)purineBenzylthioguaninePurine, 2-amino-6-(benzylthio)-2-Amino-6-benzyl-MPSRI 7022-Amino-6-benzylmercaptopurine6-[(PHENYLMETHYL)THIO]-1H-PURIN-2-AMINE6-((Phenylmethyl)thio)-1H-purin-2-amineUNII-Z89Y54IWIJEINECS 217-502-2Z89Y54IWIJ
Show more names
6-(Benzylthio)-9H-purin-2-amine[6-(benzylthio)-7H-purin-2-yl]amine9H-Purin-2-amine, 6-[(phenylmethyl)thio]-6-(phenylmethylsulfanyl)-7H-purin-2-amine
1H-Purin-2-amine, 6-((phenylmethyl)thio)-NSC 15747AI3-50232NSC-15747DTXSID401720531H-Purin-2-amine, 6-[(phenylmethyl)thio]-9H-PURIN-2-AMINE, 6-((PHENYLMETHYL)THIO)-RefChem:104260
Database identifiers
- CAS
1874-58-4- PubChem CID
- 74644
- DTXSID
DTXSID40172053- ChEMBL
CHEMBL138342
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 271
Experimental & physicochemical properties
Solubility38.4 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 210 °C · 210 °C
- Boiling point
- 424.3 · 424.3±55.0 °C(Predicted)
- Density
- 1.3081 · 1.3081 (rough estimate)
- refractive index
- 1.57 · 1.5700 (estimate)
- pka
- 7.17 · 7.17±0.20(Predicted)
- FDA UNII
- 89 Y54IWIJ · Z89Y54IWIJ
- Toxicity
- 50 ipr-mus: · LD50 ipr-mus: 222 mg/kg NCISP* JAN86
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 ipr-mus: 222 mg/kg NCISP* JAN86
Chemistry & industry
Suppliers1 total
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
Additional notes
DefinitionChEBI: 2-Amino-6-(benzylthio)purine is a thiopurine.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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