ethanedioic acid; (2R)-3-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-1-ium-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol

Systemtic Name: ethanedioic acid; (2R)-3-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-1-ium-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol Openeye Name: (2R)-2-[[9-isopropyl-6-[(4-pyridin-1-ium-2-ylphenyl)methylamino]purin-2-yl]amino]-3-methyl-butan-1-ol; oxalic acid CAS Name: (2R)-3-methyl-2-[[9-propan-2-yl-6-[[4-(2-pyridin-1-iumyl)phenyl]methylamino]-2-purinyl]amino]-1-butanol; oxalic acid IUPAC Name: (2R)-3-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-1-ium-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol; oxalic acid Traditional Name: (2R)-2-[[9-isopropyl-6-[(4-pyridin-1-ium-2-ylbenzyl)amino]purin-2-yl]amino]-3-methyl-butan-1-ol; oxalic acid Formula: C27H34N7O5+ MolecularWeight: 536.60276

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(CO)NC1=NC2=C(C(=N1)NCC3=CC=C(C=C3)C4=CC=CC=[NH+]4)N=CN2C(C)C.C(=O)(C(=O)O)O

Isomeric SMILES

CC(C)[C@H](CO)NC1=NC2=C(C(=N1)NCC3=CC=C(C=C3)C4=CC=CC=[NH+]4)N=CN2C(C)C.C(=O)(C(=O)O)O

InChI

InChI=1S/C25H31N7O.C2H2O4/c1-16(2)21(14-33)29-25-30-23(22-24(31-25)32(15-28-22)17(3)4)27-13-18-8-10-19(11-9-18)20-7-5-6-12-26-20;3-1(4)2(5)6/h5-12,15-17,21,33H,13-14H2,1-4H3,(H2,27,29,30,31);(H,3,4)(H,5,6)/p+1/t21-;/m0./s1