1,3,7-tris[2-(cyclohexylamino)ethyl]purine-2,6-dione hydrochloride

Systemtic Name: 1,3,7-tris[2-(cyclohexylamino)ethyl]purine-2,6-dione hydrochloride Openeye Name: 1,3,7-tris[2-(cyclohexylamino)ethyl]purine-2,6-dione hydrochloride CAS Name: 1,3,7-tris[2-(cyclohexylamino)ethyl]purine-2,6-dione hydrochloride IUPAC Name: 1,3,7-tris[2-(cyclohexylamino)ethyl]purine-2,6-dione hydrochloride Traditional Name: 1,3,7-tris[2-(cyclohexylamino)ethyl]xanthine hydrochloride Formula: C29H50ClN7O2 MolecularWeight: 564.206

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)NCCN2C=NC3=C2C(=O)N(C(=O)N3CCNC4CCCCC4)CCNC5CCCCC5.Cl

Isomeric SMILES

C1CCC(CC1)NCCN2C=NC3=C2C(=O)N(C(=O)N3CCNC4CCCCC4)CCNC5CCCCC5.Cl

InChI

InChI=1S/C29H49N7O2.ClH/c37-28-26-27(33-22-34(26)19-16-30-23-10-4-1-5-11-23)35(20-17-31-24-12-6-2-7-13-24)29(38)36(28)21-18-32-25-14-8-3-9-15-25;/h22-25,30-32H,1-21H2;1H