6-[[6-oxidanylidene-7-(phenylmethyl)-3H-purin-2-yl]amino]hexanoic acid hydrate

Systemtic Name: 6-[[6-oxidanylidene-7-(phenylmethyl)-3H-purin-2-yl]amino]hexanoic acid hydrate Openeye Name: 6-[(7-benzyl-6-oxo-3H-purin-2-yl)amino]hexanoic acid hydrate CAS Name: 6-[[6-oxo-7-(phenylmethyl)-3H-purin-2-yl]amino]hexanoic acid hydrate IUPAC Name: 6-[(7-benzyl-6-oxo-3H-purin-2-yl)amino]hexanoic acid hydrate Traditional Name: 6-[(7-benzyl-6-keto-3H-purin-2-yl)amino]hexanoic acid hydrate Formula: C18H23N5O4 MolecularWeight: 373.40632

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CN2C=NC3=C2C(=O)N=C(N3)NCCCCCC(=O)O.O

Isomeric SMILES

C1=CC=C(C=C1)CN2C=NC3=C2C(=O)N=C(N3)NCCCCCC(=O)O.O

InChI

InChI=1S/C18H21N5O3.H2O/c24-14(25)9-5-2-6-10-19-18-21-16-15(17(26)22-18)23(12-20-16)11-13-7-3-1-4-8-13;/h1,3-4,7-8,12H,2,5-6,9-11H2,(H,24,25)(H2,19,21,22,26);1H2