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Chemistry

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Also known as: 682335-44-0, Hydralazine / isosorbide dinitrate, Isosorbide dinitrate / hydralazine, Hydralazine mixture with isosorbide dinitrate, Schembl3505229, Dtxsid90987755
Molecular Formula
C14H17ClN6O8
Molecular Weight
432.77  g/mol
InChI Key
AVCYYEUQUXOUPI-SADXPQEKSA-N

AR-06
1 2D Structure

AR-06

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[(3S,3aS,6R,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;phthalazin-1-ylhydrazine;hydrochloride
2.1.2 InChI
InChI=1S/C8H8N4.C6H8N2O8.ClH/c9-11-8-7-4-2-1-3-6(7)5-10-12-8;9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6;/h1-5H,9H2,(H,11,12);3-6H,1-2H2;1H/t;3-,4+,5-,6-;/m.1./s1
2.1.3 InChI Key
AVCYYEUQUXOUPI-SADXPQEKSA-N
2.1.4 Canonical SMILES
C1C(C2C(O1)C(CO2)O[N+](=O)[O-])O[N+](=O)[O-].C1=CC=C2C(=C1)C=NN=C2NN.Cl
2.1.5 Isomeric SMILES
C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])O[N+](=O)[O-].C1=CC=C2C(=C1)C=NN=C2NN.Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 682335-44-0

2. Hydralazine / Isosorbide Dinitrate

3. Isosorbide Dinitrate / Hydralazine

4. Hydralazine Mixture With Isosorbide Dinitrate

5. Schembl3505229

6. Dtxsid90987755

2.3 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 432.77 g/mol
Molecular Formula C14H17ClN6O8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count3
Exact Mass432.0796392 g/mol
Monoisotopic Mass432.0796392 g/mol
Topological Polar Surface Area192 Ų
Heavy Atom Count29
Formal Charge0
Complexity418
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count3

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