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BDA-366

CAT: 0926-FB145123-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-FB145123-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1821496-27-8
MDL Number
MFCD30738057
Smiles
CCN (CC) CC (CNC1=C2C (=C (C=C1) NCC3CO3) C (=O) C4=CC=CC=C4C2=O) O
Controlled
No

Chemical Information

1-(((S)-2-Hydroxy-3-(piperidin-1-yl)propyl)amino)-4-(((S)-oxiran-2-ylmethyl)amino)anthracene-9,10-dione
CAS Number1821496-27-8
PubChem CID118499589
IUPAC Name1-[[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]amino]-4-[[(2S)-oxiran-2-yl]methylamino]anthracene-9,10-dione
Molecular FormulaC25H29N3O4
Molecular Weight435.5
XLogP3.9
Topological Polar Surface Area94.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count32
Formal Charge0
Complexity682
SMILES
C1CCN(CC1)C[C@H](CNC2=C3C(=C(C=C2)NC[C@H]4CO4)C(=O)C5=CC=CC=C5C3=O)O
InChI
InChI=1S/C25H29N3O4/c29-16(14-28-10-4-1-5-11-28)12-26-20-8-9-21(27-13-17-15-32-17)23-22(20)24(30)18-6-2-3-7-19(18)25(23)31/h2-3,6-9,16-17,26-27,29H,1,4-5,10-15H2/t16-,17-/m0/s1
InChIKey
PAVCXQYCVGRALP-IRXDYDNUSA-N
Chemical Structure
2D Structure
2D structure of 1-(((S)-2-Hydroxy-3-(piperidin-1-yl)propyl)amino)-4-(((S)-oxiran-2-ylmethyl)amino)anthracene-9,10-dione
CAS: 1821496-27-8
CID: 118499589
Formula: C25H29N3O4
MW: 435.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight435.5
XLogP33.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass435.21580641
Monoisotopic Mass435.21580641
Topological Polar Surface Area94.2 Ų
Heavy Atom Count32
Formal Charge0
Complexity682
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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