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Toceranib phosphate

CAT: 0926-FT104292-02Size: 0.25 gDry Ice: NoHazardous: No
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CAT#:0926-FT104292-02Size:0.25 g
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CAS Number
874819-74-6
MDL Number
MFCD25372034
Smiles
CC1=C (NC (=C1C (=O) NCCN2CCCC2) C) /C=C\3/C4=C (C=CC (=C4) F) NC3=O.OP (=O) (O) O
Molecular Formula
C22H25FN4O2•H3O4P
Molecular Weight
494.45 g/mol
Controlled
No

Chemical Information

Toceranib Phosphate

a tyrosine kinase inhibitor; structure in first source

CAS Number874819-74-6
PubChem CID16034840
IUPAC Name5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;phosphoric acid
Molecular FormulaC22H28FN4O6P
Molecular Weight494.5
Topological Polar Surface Area155
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity713
SMILES
CC1=C(NC(=C1C(=O)NCCN2CCCC2)C)/C=C\3/C4=C(C=CC(=C4)F)NC3=O.OP(=O)(O)O
InChI
InChI=1S/C22H25FN4O2.H3O4P/c1-13-19(12-17-16-11-15(23)5-6-18(16)26-21(17)28)25-14(2)20(13)22(29)24-7-10-27-8-3-4-9-27;1-5(2,3)4/h5-6,11-12,25H,3-4,7-10H2,1-2H3,(H,24,29)(H,26,28);(H3,1,2,3,4)/b17-12-;
InChIKey
AOORBROPMMRREB-HBPAQXCTSA-N
Chemical Structure
2D Structure
2D structure of Toceranib Phosphate
CAS: 874819-74-6
CID: 16034840
Formula: C22H28FN4O6P
MW: 494.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight494.5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass494.17304979
Monoisotopic Mass494.17304979
Topological Polar Surface Area155 Ų
Heavy Atom Count34
Formal Charge0
Complexity713
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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HY-10330A-01Toceranib (phosphate)
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A15263-5Toceranib phosphate 5mg
A15263-50Toceranib phosphate 50mg
A15263-100Toceranib phosphate 100mg
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