Isoalloxazine, 7-chloro-10-(2-hydroxy-3-piperidinopropyl)-, sulfate

HCID 58671

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Basic information

CAS: 101652-00-0
Standard SMILES: O=S(=O)([O-])O.O=c1nc2n(CC(O)C[NH+]3CCCCC3)c3ccc(Cl)cc3nc-2c(=O)[nH]1
InChIKey: CYZUIPUWEKTBMK-UHFFFAOYSA-N
Molecular formula: C18H22ClN5O7S
Average molar mass: 487.9 g/mol
Monoisotopic mass: 487.0928469

Names & identifiers

Preferred name: Isoalloxazine, 7-chloro-10-(2-hydroxy-3-piperidinopropyl)-, sulfate
IUPAC: 7-chloro-10-(2-hydroxy-3-piperidin-1-ium-1-ylpropyl)benzo[g]pteridine-2,4-dione;hydrogen sulfate

Names & synonyms

7-Chloro-10-(2-hydroxy-3-piperidinopropyl)isoalloxazine sulfate101652-00-0ISOALLOXAZINE, 7-CHLORO-10-(2-HYDROXY-3-PIPERIDINOPROPYL)-, SULFATERefChem:349535

Database identifiers

CAS: 101652-00-0
PubChem CID: 58671

Properties

Computed structural properties

Topological polar surface area: 185 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 8
Rotatable bonds: 4
Heavy atoms: 32
Formal charge: 0
Complexity: 752

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