7-(7,8,9-Trihydroxy-7,8,9,10-Tetrahydrobenzo(a)-Pyren-10-Yl)Guanine
[CAS# 66421-14-5]

Identification

• Name: 7-(7,8,9-Trihydroxy-7,8,9,10-Tetrahydrobenzo(a)-Pyren-10-Yl)Guanine
• Synonyms: 6H-Purin-6-One, 2-Amino-1,7-Dihydro-7-(7,8,9,10-Tetrahydro-7,8,9-Trihydroxybenzo(A)Pyran-10-Yl)-; 7-(7,8,9-Trihydroxy-7,8,9,10-Tetrahydrobenzo(A)-Pyren-10-Yl)Guanine; 7-Bpde-Gua
• Molecular Formula: C₂₅H₁₉N₅O₄
• Molecular Weight: 453.46
• CAS Registry Number: 66421-14-5
• SMILES: C1=C5C=CC6=CC=CC7=CC=C(C2=C1C(C(C(C2[N]3C=NC4=C3C(N=C(N4)N)=O)O)O)O)C5=C67
• InChI: 1S/C25H19N5O4/c26-25-28-23-19(24(34)29-25)30(9-27-23)18-17-13-7-6-11-3-1-2-10-4-5-12(16(13)15(10)11)8-14(17)20(31)22(33)21(18)32/h1-9,18,20-22,31-33H,(H3,26,28,29,34)
• InChIKey: OKBCWCVUBZATIB-UHFFFAOYSA-N

Properties

• Density: 1.845g/cm³ (Cal.)
• Boiling point: 869.428°C at 760 mmHg (Cal.)
• Flash point: 479.613°C (Cal.)