2-azanyl-1,7,8-trimethyl-9-(4-oxidanylbutyl)-1,8-dihydropurin-1-ium-6-one; propanoate

Systemtic Name: 2-azanyl-1,7,8-trimethyl-9-(4-oxidanylbutyl)-1,8-dihydropurin-1-ium-6-one; propanoate Openeye Name: 2-amino-9-(4-hydroxybutyl)-1,7,8-trimethyl-1,8-dihydropurin-1-ium-6-one; propanoate CAS Name: 2-amino-9-(4-hydroxybutyl)-1,7,8-trimethyl-1,8-dihydropurin-1-ium-6-one; propanoate IUPAC Name: 2-amino-9-(4-hydroxybutyl)-1,7,8-trimethyl-1,8-dihydropurin-1-ium-6-one; propanoate Traditional Name: 2-amino-9-(4-hydroxybutyl)-1,7,8-trimethyl-1,8-dihydropurin-1-ium-6-one; propionate Formula: C15H27N5O4 MolecularWeight: 341.40598

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)[O-].CC1N(C2=C(N1CCCCO)N=C([NH+](C2=O)C)N)C

Isomeric SMILES

CCC(=O)[O-].CC1N(C2=C(N1CCCCO)N=C([NH+](C2=O)C)N)C

InChI

InChI=1S/C12H21N5O2.C3H6O2/c1-8-15(2)9-10(17(8)6-4-5-7-18)14-12(13)16(3)11(9)19;1-2-3(4)5/h8,18H,4-7H2,1-3H3,(H2,13,14);2H2,1H3,(H,4,5)