Basic information
- Standard SMILES
CC(C)NCCCn1c(Sc2cc3c(cc2-c2cnoc2)OCO3)nc2c(N)ncnc21- InChIKey
UFGMECNXIZSXIB-UHFFFAOYSA-N- Molecular formula
- C21H23N7O3S
- Average molar mass
- 453.5 g/mol
- Monoisotopic mass
- 453.15830879
Names & identifiers
- Preferred name
- 9-(3-(isopropylamino)propyl)-8-(6-(isoxazol-4-yl)benzo[d][1,3]dioxol-5-ylthio)-9H-purin-6-amine
- IUPAC
- 8-[[6-(1,2-oxazol-4-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
Names & synonyms
SCHEMBL1670025UFGMECNXIZSXIB-UHFFFAOYSA-N9-(3-(isopropylamino)propyl)-8-(6-(isoxazol-4-yl)benzo[d][1,3]dioxol-5-ylthio)-9H-purin-6-amine
Database identifiers
- PubChem CID
- 67115757
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 151 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 8
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 620
Related reactions
1 records
Compound notes
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