2-azanyl-9-[3,4-bis(oxidanyl)butyl]-1,7-dimethyl-1,8-dihydropurin-1-ium-6-one; ethanesulfonate

Systemtic Name: 2-azanyl-9-[3,4-bis(oxidanyl)butyl]-1,7-dimethyl-1,8-dihydropurin-1-ium-6-one; ethanesulfonate Openeye Name: 2-amino-9-(3,4-dihydroxybutyl)-1,7-dimethyl-1,8-dihydropurin-1-ium-6-one; ethanesulfonate CAS Name: 2-amino-9-(3,4-dihydroxybutyl)-1,7-dimethyl-1,8-dihydropurin-1-ium-6-one; ethanesulfonate IUPAC Name: 2-amino-9-(3,4-dihydroxybutyl)-1,7-dimethyl-1,8-dihydropurin-1-ium-6-one; ethanesulfonate Traditional Name: 2-amino-9-(3,4-dihydroxybutyl)-1,7-dimethyl-1,8-dihydropurin-1-ium-6-one esylate Formula: C13H25N5O6S MolecularWeight: 379.4325

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)[O-].C[NH+]1C(=O)C2=C(N=C1N)N(CN2C)CCC(CO)O

Isomeric SMILES

CCS(=O)(=O)[O-].C[NH+]1C(=O)C2=C(N=C1N)N(CN2C)CCC(CO)O

InChI

InChI=1S/C11H19N5O3.C2H6O3S/c1-14-6-16(4-3-7(18)5-17)9-8(14)10(19)15(2)11(12)13-9;1-2-6(3,4)5/h7,17-18H,3-6H2,1-2H3,(H2,12,13);2H2,1H3,(H,3,4,5)