1 2D Structure

2D Structure

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 Formula	C₁₄H₁₇ClN₆O₈
Molecular Weight	432.77 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	3
Exact Mass	432.0796392 g/mol
Monoisotopic Mass	432.0796392 g/mol
Topological Polar Surface Area	192 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	418
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

AR-06

AR-06

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