N(2)-(7,8,9,10-Tetrahydro-7,8,9-Trihydroxybenzo(a)Pyren-10-Yl)Guanine
[CAS# 60872-70-0]

Identification

• Name: N(2)-(7,8,9,10-Tetrahydro-7,8,9-Trihydroxybenzo(a)Pyren-10-Yl)Guanine
• Synonyms: 9-[(2R,3R,4S,5R)-3,4-Dihydroxy-5-(Hydroxymethyl)Tetrahydrofuran-2-Yl]-2-[[(7R,8S,9R,10S)-7,8,9-Trihydroxy-7,8,9,10-Tetrahydrobenzo[A]Pyren-10-Yl]Amino]-3H-Purin-6-One; 9-[(2R,3R,4S,5R)-3,4-Dihydroxy-5-(Hydroxymethyl)-2-Tetrahydrofuranyl]-2-[[(7R,8S,9R,10S)-7,8,9-Trihydroxy-7,8,9,10-Tetrahydrobenzo[A]Pyren-10-Yl]Amino]-3H-Purin-6-One; 9-[(2R,3R,4S,5R)-3,4-Dihydroxy-5-Methylol-Tetrahydrofuran-2-Yl]-2-[[(7R,8S,9R,10S)-7,8,9-Trihydroxy-7,8,9,10-Tetrahydrobenzo[A]Pyren-10-Yl]Amino]-3H-Purin-6-One
• Molecular Formula: C₃₀H₂₇N₅O₈
• Molecular Weight: 585.57
• CAS Registry Number: 60872-70-0
• SMILES: [C@@H]1([C@H]([C@@H](O[C@@H]1CO)[N]2C=NC3=C2NC(=NC3=O)N[C@@H]4[C@H]([C@H]([C@@H](C6=C4C5=CC=C8C7=C5C(=C6)C=CC7=CC=C8)O)O)O)O)O
• InChI: 1S/C30H27N5O8/c36-9-16-23(38)26(41)29(43-16)35-10-31-21-27(35)33-30(34-28(21)42)32-20-19-14-7-6-12-3-1-2-11-4-5-13(18(14)17(11)12)8-15(19)22(37)25(40)24(20)39/h1-8,10,16,20,22-26,29,36-41H,9H2,(H2,32,33,34,42)/t16-,20+,22-,23-,24-,25+,26-,29-/m1/s1
• InChIKey: HXNFUTRJOFCAIQ-ROIICUITSA-N

Properties

• Density: 1.93g/cm³ (Cal.)
• Boiling point: 1009.546°C at 760 mmHg (Cal.)
• Flash point: 564.353°C (Cal.)