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ACHM-025

CAT: 0013-GTR19273248-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19273248-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ACHM-025 is a prodrug that is selectively activated by AKR1C3 into a nitrogen mustard DNA alkylating agent. It can be used in cancer research, including studies on leukemia.
CAS Number
2377718-85-7
Smiles
O=N (=O) C1=CC=C (C (=C1) S (=O) (=O) N2CCN (C) CC2) N (CCOS (=O) (=O) C) CCOS (=O) (=O) C
Molecular Formula
C17H28N4O10S3
Molecular Weight
544.61
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-[2-(4-methylpiperazin-1-yl)sulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate
CAS Number2377718-85-7
PubChem CID139535378
IUPAC Name2-[2-(4-methylpiperazin-1-yl)sulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate
Molecular FormulaC17H28N4O10S3
Molecular Weight544.6
XLogP-0.3
Topological Polar Surface Area202
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count13
Rotatable Bond Count11
Heavy Atom Count34
Formal Charge0
Complexity950
SMILES
CN1CCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N(CCOS(=O)(=O)C)CCOS(=O)(=O)C
InChI
InChI=1S/C17H28N4O10S3/c1-18-6-8-20(9-7-18)34(28,29)17-14-15(21(22)23)4-5-16(17)19(10-12-30-32(2,24)25)11-13-31-33(3,26)27/h4-5,14H,6-13H2,1-3H3
InChIKey
WKKVWAGTPBIPGF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[2-(4-methylpiperazin-1-yl)sulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate
CAS: 2377718-85-7
CID: 139535378
Formula: C17H28N4O10S3
MW: 544.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight544.6
XLogP3-0.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count13
Rotatable Bond Count11
Exact Mass544.09675662
Monoisotopic Mass544.09675662
Topological Polar Surface Area202 Ų
Heavy Atom Count34
Formal Charge0
Complexity950
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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