2',3'-(O-(2,4,6-Trinitrocyclohexadienylidine))Adenosine 5'-Diphosphate
[CAS# 84430-17-1]

Identification

• Name: 2',3'-(O-(2,4,6-Trinitrocyclohexadienylidine))Adenosine 5'-Diphosphate
• Synonyms: Sodium [4-(6-Aminopurin-9-Yl)-2',4',6'-Trinitro-Spiro[3A,4,6,6A-Tetrahydrofuro[4,3-D][1,3]Dioxole-2,1'-Cyclohexane]-6-Yl]Methyl Phosphono Hydrogen Phosphate; Sodium [4-(6-Amino-9-Purinyl)-2',4',6'-Trinitro-6-Spiro[3A,4,6,6A-Tetrahydrofuro[4,3-D][1,3]Dioxole-2,1'-Cyclohexane]Yl]Methyl Phosphono Hydrogen Phosphate; 2',3'-(O-(2,4,6-Trinitrocyclohexadienylidine))Adenosine 5'-Diphosphate
• Molecular Formula: C₁₆H₂₀N₈NaO₁₆P₂
• Molecular Weight: 665.32
• CAS Registry Number: 84430-17-1
• SMILES: C1=NC5=C([N]1C2OC(C3OC4(OC23)C([N+]([O-])=O)CC([N+]([O-])=O)CC4[N+]([O-])=O)CO[P](O[P](=O)(O)O)(=O)O)N=CN=C5N.[Na+]
• InChI: 1S/C16H20N8O16P2.Na/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(37-15)3-36-42(34,35)40-41(31,32)33)38-16(39-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30;/h4-9,11-12,15H,1-3H2,(H,34,35)(H2,17,18,19)(H2,31,32,33);/q;+1
• InChIKey: LZSGBNFZUKYRBA-UHFFFAOYSA-N

Properties

• Boiling point: 1034.5°C at 760 mmHg (Cal.)
• Flash point: 579.4°C (Cal.)