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Home> Hot Product Listed X   > Xanthylium,3,6-bis(diethylamino)-9-[2-(methoxycarbonyl)phenyl]-, cyano cuprate ferratecomplexes
5550-12-9 structure

Xanthylium,3,6-bis(diethylamino)-9-[2-(methoxycarbonyl)phenyl]-, cyano cuprate ferratecomplexes

Iupac Name:disodium;[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CAS No.:5550-12-9
EINECS(EC#): 246-666-8
Molecular Weight:407.18
Molecular Formula:C40H58O2 (isomer)
Names and Identifiers
Synonyms

Ethanaminium, N-(6-(diethylamino)-9-(2-(methoxycarbonyl)phenyl)-3H-xanthene-3-ylidene)-N-ethyl-, copper-ferrocyanide complex Xanthylium, 3,6-bis(diethylamino)-9-2-(methoxycarbonyl)phenyl-, cyano cuprate ferrate complexes

Inchi
InChI=1S/C10H14N5O8P.2Na/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21;;/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18);;/q;2*+1/p-2/t3-,5-,6-,9-;;/m1../s1
InChkey
PVBRXXAAPNGWGE-LGVAUZIVSA-L
Canonical Smiles
C1=NC2=C(N1C3C(C(C(O3)COP(=O)([O-])[O-])O)O)NC(=NC2=O)N.[Na+].[Na+]
Properties
Melting Point
300°C
HS Code
29349990
Safety and Handling
Risk Statements
36/37/38
Safety Statements
22-24/25-36/37/39-27-26
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:407.18g/mol
  • Molecular Formula:C40H58O2
  • Compound Is Canonicalized:True
  • Exact Mass:407.022
  • Monoisotopic Mass:407.022
  • Complexity:586
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:207A^2
  • Heavy Atom Count:26
  • Defined Atom Stereocenter Count:4
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
  • CACTVS Substructure Key Fingerprint: AAADccBzvDIAAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEABgAAAHgAQCCAACBzhlgYFsBfMFxCo QQdxdICAgC0XEKABUAGoVECDWApAyCAeQIAPAALTAGDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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