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ML471

CAT: 0931-T89137-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T89137-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2226227-77-4
Bioactivity
ML471 is an orally active parasitic leucyl-tRNA synthetase inhibitor useful for malaria research.
Smiles
O[C@H]1[C@H](N2C=3C(C(C(C)C)=N2)=C(N)N=CN3)O[C@H](COS(N)(=O)=O)[C@H]1O
Molecular Formula
C13H20N6O6S
Molecular Weight
388.4
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

[(2R,3S,4R,5R)-5-(4-amino-3-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl sulfamate
CAS Number2226227-77-4
PubChem CID134500867
IUPAC Name[(2R,3S,4R,5R)-5-(4-amino-3-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
Molecular FormulaC13H20N6O6S
Molecular Weight388.40
XLogP-1.7
Topological Polar Surface Area197
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count26
Formal Charge0
Complexity602
SMILES
CC(C)C1=NN(C2=NC=NC(=C12)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)N)O)O
InChI
InChI=1S/C13H20N6O6S/c1-5(2)8-7-11(14)16-4-17-12(7)19(18-8)13-10(21)9(20)6(25-13)3-24-26(15,22)23/h4-6,9-10,13,20-21H,3H2,1-2H3,(H2,14,16,17)(H2,15,22,23)/t6-,9-,10-,13-/m1/s1
InChIKey
XLLGDESQDODKCI-ZRFIDHNTSA-N
Chemical Structure
2D Structure
2D structure of [(2R,3S,4R,5R)-5-(4-amino-3-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl sulfamate
CAS: 2226227-77-4
CID: 134500867
Formula: C13H20N6O6S
MW: 388.40
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight388.40
XLogP3-1.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass388.11650355
Monoisotopic Mass388.11650355
Topological Polar Surface Area197 Ų
Heavy Atom Count26
Formal Charge0
Complexity602
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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