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Trolnitrate phosphate

CAT: 0013-GTR19242454-02Size: 50 mgDry Ice: NoHazardous: No
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Description
Trolnitrate phosphate is a research compound historically investigated for angina pectoris. It serves as a research tool in cardiovascular studies, particularly for exploring organic nitrate pharmacology in both in vitro assays and in vivo animal models of coronary insufficiency.
CAS Number
588-42-1
Field of Research
Pharmacology & Drug Discovery
Smiles
O=[N+] ([O-]) OCCN (CCO[N+] ([O-]) =O) CCO[N+] ([O-]) =O.O=P (O) (O) O.O=P (O) (O) O
Molecular Formula
C6H18N4O17P2
Molecular Weight
480.17
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Trolnitrate phosphate

Trolnitrate phosphate is an organoammonium phosphate.

CAS Number588-42-1
PubChem CID11498
IUPAC Name2-[bis(2-nitrooxyethyl)amino]ethyl nitrate;phosphoric acid
Molecular FormulaC6H18N4O17P2
Molecular Weight480.17
Topological Polar Surface Area324
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count18
Rotatable Bond Count9
Heavy Atom Count29
Formal Charge0
Complexity297
SMILES
C(CO[N+](=O)[O-])N(CCO[N+](=O)[O-])CCO[N+](=O)[O-].OP(=O)(O)O.OP(=O)(O)O
InChI
InChI=1S/C6H12N4O9.2H3O4P/c11-8(12)17-4-1-7(2-5-18-9(13)14)3-6-19-10(15)16;2*1-5(2,3)4/h1-6H2;2*(H3,1,2,3,4)
InChIKey
UOCLRXFKRLRMKV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Trolnitrate phosphate
CAS: 588-42-1
CID: 11498
Formula: C6H18N4O17P2
MW: 480.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight480.17
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count18
Rotatable Bond Count9
Exact Mass480.01421911
Monoisotopic Mass480.01421911
Topological Polar Surface Area324 Ų
Heavy Atom Count29
Formal Charge0
Complexity297
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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