3-methyl-1-(2-morpholin-4-ium-4-ylethyl)-7-propyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione

Systemtic Name: 3-methyl-1-(2-morpholin-4-ium-4-ylethyl)-7-propyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione Openeye Name: 3-methyl-1-(2-morpholin-4-ium-4-ylethyl)-7-propyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione CAS Name: 3-methyl-1-[2-(4-morpholin-4-iumyl)ethyl]-7-propyl-8-(3,4,5-trimethyl-1-pyrazolyl)purine-2,6-dione IUPAC Name: 3-methyl-1-(2-morpholin-4-ium-4-ylethyl)-7-propyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione Traditional Name: 3-methyl-1-(2-morpholin-4-ium-4-ylethyl)-7-propyl-8-(3,4,5-trimethylpyrazol-1-yl)xanthine Formula: C21H32N7O3+ MolecularWeight: 430.52388

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(N=C1N3C(=C(C(=N3)C)C)C)N(C(=O)N(C2=O)CC[NH+]4CCOCC4)C

Isomeric SMILES

CCCN1C2=C(N=C1N3C(=C(C(=N3)C)C)C)N(C(=O)N(C2=O)CC[NH+]4CCOCC4)C

InChI

InChI=1S/C21H31N7O3/c1-6-7-26-17-18(22-20(26)28-16(4)14(2)15(3)23-28)24(5)21(30)27(19(17)29)9-8-25-10-12-31-13-11-25/h6-13H2,1-5H3/p+1