Basic information
- CAS
174654-76-3- Standard SMILES
COc1ccc(SCc2cnc3nc(N)nc(N)c3n2)cc1- InChIKey
PTTIXOAZMYSSNZ-UHFFFAOYSA-N- Molecular formula
- C14H14N6OS
- Average molar mass
- 314.37 g/mol
- Monoisotopic mass
- 314.09498026
Names & identifiers
- Preferred name
- 2,4-Pteridinediamine, 6-((4-methoxyphenylthio)methyl), 0.3 hydrate
- IUPAC
- 6-[(4-methoxyphenyl)sulfanylmethyl]pteridine-2,4-diamine
Names & synonyms
174654-76-32,4-Pteridinediamine, 6-((4-methoxyphenylthio)methyl), 0.3 hydrateCHEMBL231462,4-Pteridinediamine, 6-[(4-methoxyphenylthio)methyl], 0.3 hydrate6-[(4-methoxyphenyl)sulfanylmethyl]pteridine-2,4-diamineDTXSID20169865BDBM500504276-(4-Methoxy-phenylsulfanylmethyl)-pteridine-2,4-diamine6-{[(4-METHOXYPHENYL)SULFANYL]METHYL}PTERIDINE-2,4-DIAMINE
Database identifiers
- CAS
174654-76-3- PubChem CID
- 464019
- DTXSID
DTXSID20169865- ChEMBL
CHEMBL23146
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 138 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 354
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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