(3R,3aS,6S,6aS)-6-(nitrooxy)-hexahydro(2,3,3a,5,6,6a-13C6)furo[3,2-b]furan-3-yl nitrate

• ChemBase ID: 171973
• Molecular Formular: C6H8N2O8
• Molecular Mass: 242.09224903
• Monoisotopic Mass: 242.04819425
• SMILES: [13C@@H]12[13C@@H]([13C@@H]([13CH2]O1)O[N+](=O)[O-])O[13CH2][13C@@H]2O[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)O[13C@@H]1[13CH2]O[13C@H]2[13C@@H]1O[13CH2][13C@@H]2O[N+](=O)[O-]
• InChI: InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6-/m1/s1/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: MOYKHGMNXAOIAT-GVZKVBLJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3aS,6S,6aS)-6-(nitrooxy)-hexahydro(2,3,3a,5,6,6a-^1^3C₆)furo[3,2-b]furan-3-yl nitrate
• IUPAC Traditional name: (3R,3aS,6S,6aS)-6-(nitrooxy)-hexahydro(2,3,3a,5,6,6a-^1^3C₆)furo[3,2-b]furan-3-yl nitrate
• Synonyms: 1,4:3,6-Dianhydro-D-glucitol-13C6 Dinitrate; Dinitrosorbide-13C6; 1,4:3,6-Dianhydrosorbitol-13C6 2,5-Dinitrate; Carvasin-13C6; Cedocard-13C6; Corovliss-13C6; Dignonitrat-13C6; Dilatrate-13C6; Diniket-13C6; ISDN-13C6; Isosorbide-13C6 Dinitrate

Database IDs

• PubChem SID: 164227883
• PubChem CID: 49849746

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 0.4432914
• LogD (pH = 7.4): 0.4432914
• Log P: 0.4432914
• Molar Refractivity: 44.7714 cm^3
• Polarizability: 17.58034 Å^3
• Polar Surface Area: 128.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 69-71°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - I901702

Coronary vasodilator .

REFERENCES

• Silvieri, L.A., et al.: Anal. Profiles Drug Subs., 4, 225 (1975)