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PD-160725 2-Hydroxyethanesulfonate

CAT: 0024-sc-478275Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-478275Size:10 mg
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CAS Number
1262769-92-5

Chemical Information

2-Hydroxyethanesulfonic acid;6-methyl-7-nitro-5-(piperidin-1-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione
CAS Number1262769-92-5
PubChem CID71312022
IUPAC Name2-hydroxyethanesulfonic acid;6-methyl-7-nitro-5-(piperidin-1-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione
Molecular FormulaC17H24N4O8S
Molecular Weight444.5
Topological Polar Surface Area190
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity617
SMILES
CC1=C(C=C2C(=C1CN3CCCCC3)NC(=O)C(=O)N2)[N+](=O)[O-].C(CS(=O)(=O)O)O
InChI
InChI=1S/C15H18N4O4.C2H6O4S/c1-9-10(8-18-5-3-2-4-6-18)13-11(7-12(9)19(22)23)16-14(20)15(21)17-13;3-1-2-7(4,5)6/h7H,2-6,8H2,1H3,(H,16,20)(H,17,21);3H,1-2H2,(H,4,5,6)
InChIKey
PCVFALGXHRFVHN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Hydroxyethanesulfonic acid;6-methyl-7-nitro-5-(piperidin-1-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione
CAS: 1262769-92-5
CID: 71312022
Formula: C17H24N4O8S
MW: 444.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight444.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass444.13148491
Monoisotopic Mass444.13148491
Topological Polar Surface Area190 Ų
Heavy Atom Count30
Formal Charge0
Complexity617
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
165847PD-160725 2-Hydroxyethanesulfonate
165848PD-161989 2-Hydroxyethanesulfonate
B6023-25PD-1/PD-L1 inhibitor 2
BA6153-1PD-L1-IN-2
GTR19213492-01Pd (OAc) 2
MBS5802904Pd(OAc)2
GTR18990110PD-L1Pep-2
RG-P022502-01Pd-1/Pd-L1 Inhibitor Impurity 2
HY-W457085-01PD-1/PD-L1-IN-29 intermediate-2
RG-P022510-01Pd-1/Pd-L1 Inhibitor 2 (Bms-202)

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