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SN-38-D3

CAT: 0013-GTR19260054-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19260054-02Size:50 mg
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Description
SN-38-d3 is the deuterium labeled SN-38. SN-38 (NK012) is an active metabolite of the Topoisomerase I inhibitor Irinotecan.
CAS Number
718612-49-8
Purity
>98% (HPLC)
Solubility
DMSO : 25 mg/mL (63.22 mM; ultraphonic; )
Molecular Formula
C22H20N2O5
Molecular Weight
395.42
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

(19S)-19-Ethyl-7,19-dihydroxy-10-(2,2,2-trideuterioethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CAS Number718612-49-8
PubChem CID71434326
IUPAC Name(19S)-19-ethyl-7,19-dihydroxy-10-(2,2,2-trideuterioethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
Molecular FormulaC22H20N2O5
Molecular Weight395.4
XLogP1.4
Topological Polar Surface Area100
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count29
Formal Charge0
Complexity820
SMILES
[2H]C([2H])([2H])CC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)O
InChI
InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1/i1D3
InChIKey
FJHBVJOVLFPMQE-MVTYLIICSA-N
Chemical Structure
2D Structure
2D structure of (19S)-19-Ethyl-7,19-dihydroxy-10-(2,2,2-trideuterioethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CAS: 718612-49-8
CID: 71434326
Formula: C22H20N2O5
MW: 395.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight395.4
XLogP31.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass395.15605198
Monoisotopic Mass395.15605198
Topological Polar Surface Area100 Ų
Heavy Atom Count29
Formal Charge0
Complexity820
Isotope Atom Count3
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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TDB61249-01Sn-38-d3
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BUP14103-01SN-38
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