2-[(3-Aminobenzo[b]Pyren-6-Yl)Amino]-9-[(2R,4S,5R)-4-Hydroxy-5-(Hydroxymethyl)Oxolan-2-Yl]-3H-Purin-6-One
[CAS# 149635-27-8]

Identification

• Name: 2-[(3-Aminobenzo[b]Pyren-6-Yl)Amino]-9-[(2R,4S,5R)-4-Hydroxy-5-(Hydroxymethyl)Oxolan-2-Yl]-3H-Purin-6-One
• Synonyms: 2-[(3-Aminobenzo[B]Pyren-6-Yl)Amino]-9-[(2R,4S,5R)-4-Hydroxy-5-(Hydroxymethyl)Tetrahydrofuran-2-Yl]-3H-Purin-6-One; 2-[(3-Amino-6-Benzo[B]Pyrenyl)Amino]-9-[(2R,4S,5R)-4-Hydroxy-5-(Hydroxymethyl)-2-Tetrahydrofuranyl]-3H-Purin-6-One; 2-[(3-Aminobenzo[B]Pyren-6-Yl)Amino]-9-[(2R,4S,5R)-4-Hydroxy-5-Methylol-Tetrahydrofuran-2-Yl]-3H-Purin-6-One
• Molecular Formula: C₃₀H₂₄N₆O₄
• Molecular Weight: 532.56
• CAS Registry Number: 149635-27-8
• SMILES: [C@H]1(O[C@@H]([C@@H](O)C1)CO)[N]2C8=C(N=C2)C(=O)N=C(NC5=C7C4=C3C(=C(N)C=CC3=CC=C4C6=C5C=CC=C6)C=C7)N8
• InChI: 1S/C30H24N6O4/c31-20-10-6-14-5-7-16-15-3-1-2-4-17(15)26(19-9-8-18(20)24(14)25(16)19)33-30-34-28-27(29(39)35-30)32-13-36(28)23-11-21(38)22(12-37)40-23/h1-10,13,21-23,37-38H,11-12,31H2,(H2,33,34,35,39)/t21-,22+,23+/m0/s1
• InChIKey: SEXALPSLOUSOAV-YTFSRNRJSA-N

Properties

• Density: 1.711g/cm³ (Cal.)
• Boiling point: 964.392°C at 760 mmHg (Cal.)
• Flash point: 537.045°C (Cal.)