8-(4-iodanylpyrazol-1-yl)-7-(phenylmethyl)-1,3-dipropyl-purine-2,6-dione

Systemtic Name: 8-(4-iodanylpyrazol-1-yl)-7-(phenylmethyl)-1,3-dipropyl-purine-2,6-dione Openeye Name: 7-benzyl-8-(4-iodopyrazol-1-yl)-1,3-dipropyl-purine-2,6-dione CAS Name: 8-(4-iodo-1-pyrazolyl)-7-(phenylmethyl)-1,3-dipropylpurine-2,6-dione IUPAC Name: 7-benzyl-8-(4-iodopyrazol-1-yl)-1,3-dipropylpurine-2,6-dione Traditional Name: 7-benzyl-8-(4-iodopyrazol-1-yl)-1,3-dipropyl-xanthine Formula: C21H23IN6O2 MolecularWeight: 518.35079

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)N3C=C(C=N3)I)CC4=CC=CC=C4

Isomeric SMILES

CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)N3C=C(C=N3)I)CC4=CC=CC=C4

InChI

InChI=1S/C21H23IN6O2/c1-3-10-25-18-17(19(29)26(11-4-2)21(25)30)27(13-15-8-6-5-7-9-15)20(24-18)28-14-16(22)12-23-28/h5-9,12,14H,3-4,10-11,13H2,1-2H3