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Stafib-2

CAT: 0127-BUP03108-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP03108-02Size:5 mg
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CAS Number
2097938-74-2
Purity
=98%
Smiles
O(P(=O)(O)O)C1=C(OP(=O)(O)O)C=CC(CNC(COC2=CC=C(C(NC3=CC=C(OC4=CC=CC=C4)C=C3)=O)C=C2)=O)=C1

Chemical Information

Stafib-2
CAS Number2097938-74-2
PubChem CID129896883
IUPAC Name[4-[[[2-[4-[(4-phenoxyphenyl)carbamoyl]phenoxy]acetyl]amino]methyl]-2-phosphonooxyphenyl] dihydrogen phosphate
Molecular FormulaC28H26N2O12P2
Molecular Weight644.5
XLogP1.8
Topological Polar Surface Area210
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count13
Heavy Atom Count44
Formal Charge0
Complexity1020
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)OCC(=O)NCC4=CC(=C(C=C4)OP(=O)(O)O)OP(=O)(O)O
InChI
InChI=1S/C28H26N2O12P2/c31-27(29-17-19-6-15-25(41-43(33,34)35)26(16-19)42-44(36,37)38)18-39-22-11-7-20(8-12-22)28(32)30-21-9-13-24(14-10-21)40-23-4-2-1-3-5-23/h1-16H,17-18H2,(H,29,31)(H,30,32)(H2,33,34,35)(H2,36,37,38)
InChIKey
LJGIDZSIOSYQMR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Stafib-2
CAS: 2097938-74-2
CID: 129896883
Formula: C28H26N2O12P2
MW: 644.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight644.5
XLogP31.8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count13
Exact Mass644.09609826
Monoisotopic Mass644.09609826
Topological Polar Surface Area210 Ų
Heavy Atom Count44
Formal Charge0
Complexity1020
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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