1,7-bis(1-oxidanylpentadecyl)-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 1,7-bis(1-oxidanylpentadecyl)-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-1,7-bis(1-hydroxypentadecyl)purine-2,6-dione CAS Name: 1,7-bis(1-hydroxypentadecyl)-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-1,7-bis(1-hydroxypentadecyl)purine-2,6-dione Traditional Name: 3-benzyl-1,7-bis(1-hydroxypentadecyl)xanthine Formula: C42H70N4O4 MolecularWeight: 695.0296

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCC(N1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)C(CCCCCCCCCCCCCC)O)O

Isomeric SMILES

CCCCCCCCCCCCCCC(N1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)C(CCCCCCCCCCCCCC)O)O

InChI

InChI=1S/C42H70N4O4/c1-3-5-7-9-11-13-15-17-19-21-23-28-32-37(47)45-35-43-40-39(45)41(49)46(42(50)44(40)34-36-30-26-25-27-31-36)38(48)33-29-24-22-20-18-16-14-12-10-8-6-4-2/h25-27,30-31,35,37-38,47-48H,3-24,28-29,32-34H2,1-2H3