15-[7-methyl-2,6-bis(oxidanylidene)-3-(phenylmethyl)purin-1-yl]pentadecan-5-olate

Systemtic Name: 15-[7-methyl-2,6-bis(oxidanylidene)-3-(phenylmethyl)purin-1-yl]pentadecan-5-olate Openeye Name: 15-(3-benzyl-7-methyl-2,6-dioxo-purin-1-yl)pentadecan-5-olate CAS Name: 15-[7-methyl-2,6-dioxo-3-(phenylmethyl)-1-purinyl]-5-pentadecanolate IUPAC Name: 15-(3-benzyl-7-methyl-2,6-dioxopurin-1-yl)pentadecan-5-olate Traditional Name: 15-(3-benzyl-2,6-diketo-7-methyl-purin-1-yl)pentadecan-5-olate Formula: C28H41N4O3- MolecularWeight: 481.65014

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CCCCCCCCCCN1C(=O)C2=C(N=CN2C)N(C1=O)CC3=CC=CC=C3)[O-]

Isomeric SMILES

CCCCC(CCCCCCCCCCN1C(=O)C2=C(N=CN2C)N(C1=O)CC3=CC=CC=C3)[O-]

InChI

InChI=1S/C28H41N4O3/c1-3-4-18-24(33)19-14-9-7-5-6-8-10-15-20-31-27(34)25-26(29-22-30(25)2)32(28(31)35)21-23-16-12-11-13-17-23/h11-13,16-17,22,24H,3-10,14-15,18-21H2,1-2H3/q-1