chempirical

Baricitinib phosphate

C16H20N7O6PSCAS 1187595-84-1469.41 g/mol

Open in Covalent MOL file
SOONNNNNHNNOHPOHOOH
NitrilePhosphateSulfonamide

Properties

Molecular formula
C16H20N7O6PS
Molar mass
469.41 g/mol
Exact mass
469.0933 Da
logP
0.17Crippen estimate
Polar surface area
198.3 Ų
H-bond donors / acceptors
4 / 7
Rotatable bonds
5

Identifiers

CAS number
1187595-84-1
SMILES
CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3.OP(=O)(O)O
InChIKey
FBPOWTFFUBBKBB-UHFFFAOYSA-N
InChI
InChI=1S/C16H17N7O2S.H3O4P/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14;1-5(2,3)4/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20);(H3,1,2,3,4)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names
  • Baricitinib phosphate salt

Work with Baricitinib phosphate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Baricitinib1187594-09-759 % similar Jakafi1092939-17-732 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook