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Pyridine, 4-(3-methyl-5-phenyl-1H-pyrazol-4-yl)- structure
Pyridine, 4-(3-methyl-5-phenyl-1H-pyrazol-4-yl)- structure

Pyridine, 4-(3-methyl-5-phenyl-1H-pyrazol-4-yl)-

Iupac Name:disodium;[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CAS No.:36051-68-0
Molecular Weight:527.12
1. Names and Identifiers
1.1 Name
Pyridine, 4-(3-methyl-5-phenyl-1H-pyrazol-4-yl)-
1.2 CAS No.
36051-68-0
1.3 CID
16219171
1.4 Molecular Formula
C29H50N8O6 (isomer)
1.5 Inchi
InChI=1S/C9H16N3O14P3.2Na/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18;;/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18);;/q;2*+1/p-2/t4-,6-,7-,8-;;/m1../s1
1.6 InChkey
NFQMDTRPCFJJND-WFIJOQBCSA-L
1.7 Canonical Smiles
C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)([O-])OP(=O)(O)[O-])O)O.[Na+].[Na+]
1.8 Isomers Smiles
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)([O-])OP(=O)(O)[O-])O)O.[Na+].[Na+]
2. 3D Conformer
3. Safety and Handling
3.1 Safety Statements
24/25
4. 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

5. Computational chemical data
  • Molecular Weight:527.12g/mol
  • Molecular Formula:C29H50N8O6
  • Compound Is Canonicalized:True
  • Exact Mass:526.948
  • Monoisotopic Mass:526.948
  • Complexity:844
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:14
  • Topological Polar Surface Area:274A^2
  • Heavy Atom Count:31
  • 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: AAADccBzPDMAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCCAACBThgAYBAANABxCo QCJmdICAAAEAAgAIAAAYABCDEAIAgAAOQAAHFgITAADwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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