tert-butyl 1,4-bis(2,2-dimethylpropanoyloxymethyl)-3-(2-methanoylphenyl)-2-oxidanylidene-piperazin-1-ium-1-carboxylate; 7-oxidanylpurine

Systemtic Name: tert-butyl 1,4-bis(2,2-dimethylpropanoyloxymethyl)-3-(2-methanoylphenyl)-2-oxidanylidene-piperazin-1-ium-1-carboxylate; 7-oxidanylpurine Openeye Name: tert-butyl 1,4-bis(2,2-dimethylpropanoyloxymethyl)-3-(2-formylphenyl)-2-oxo-piperazin-1-ium-1-carboxylate; 7-hydroxypurine CAS Name: 1,4-bis[(2,2-dimethyl-1-oxopropoxy)methyl]-3-(2-formylphenyl)-2-oxo-1-piperazin-1-iumcarboxylic acid tert-butyl ester; 7-hydroxypurine IUPAC Name: tert-butyl 1,4-bis(2,2-dimethylpropanoyloxymethyl)-3-(2-formylphenyl)-2-oxopiperazin-1-ium-1-carboxylate; 7-hydroxypurine Traditional Name: 3-(2-formylphenyl)-2-keto-1,4-bis(pivaloyloxymethyl)piperazin-1-ium-1-carboxylic acid tert-butyl ester; 7-hydroxypurine Formula: C33H45N6O9+ MolecularWeight: 669.7452

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)OCN1CC[N+](C(=O)C1C2=CC=CC=C2C=O)(COC(=O)C(C)(C)C)C(=O)OC(C)(C)C.C1=C2C(=NC=N1)N=CN2O

Isomeric SMILES

CC(C)(C)C(=O)OCN1CC[N+](C(=O)C1C2=CC=CC=C2C=O)(COC(=O)C(C)(C)C)C(=O)OC(C)(C)C.C1=C2C(=NC=N1)N=CN2O

InChI

InChI=1S/C28H41N2O8.C5H4N4O/c1-26(2,3)23(33)36-17-29-14-15-30(25(35)38-28(7,8)9,18-37-24(34)27(4,5)6)22(32)21(29)20-13-11-10-12-19(20)16-31;10-9-3-8-5-4(9)1-6-2-7-5/h10-13,16,21H,14-15,17-18H2,1-9H3;1-3,10H/q+1;