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Tas4464 Hydrochloride

CAT: 0127-PC108564-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-PC108564-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1848959-11-4
Synonyms
4-amino-7-[ (2R,3R,4S,5R) -3,4-dihydroxy-5-[ (sulfamoylamino) methyl]oxolan-2-yl]-5-[2- (2-ethoxy-6-fluorophenyl) ethynyl]pyrrolo[2,3-d]pyrimidine; hydrochloride
Purity
98%
Smiles
CCOC1=C(C(=CC=C1)F)C#CC2=CN(C3=NC=NC(=C23)N)[C@H]4[C@@H]([C@@H]([C@H](O4)CNS(=O)(=O)N)O)O.Cl

Chemical Information

TAS4464 hydrochloride
CAS Number1848959-11-4
PubChem CID124121823
IUPAC Name4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]pyrrolo[2,3-d]pyrimidine;hydrochloride
Molecular FormulaC21H24ClFN6O6S
Molecular Weight543.0
Topological Polar Surface Area196
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Heavy Atom Count36
Formal Charge0
Complexity911
SMILES
CCOC1=C(C(=CC=C1)F)C#CC2=CN(C3=NC=NC(=C23)N)[C@H]4[C@@H]([C@@H]([C@H](O4)CNS(=O)(=O)N)O)O.Cl
InChI
InChI=1S/C21H23FN6O6S.ClH/c1-2-33-14-5-3-4-13(22)12(14)7-6-11-9-28(20-16(11)19(23)25-10-26-20)21-18(30)17(29)15(34-21)8-27-35(24,31)32;/h3-5,9-10,15,17-18,21,27,29-30H,2,8H2,1H3,(H2,23,25,26)(H2,24,31,32);1H/t15-,17-,18-,21-;/m1./s1
InChIKey
CDCFJYCKNAWPTL-WVAMHNCPSA-N
Chemical Structure
2D Structure
2D structure of TAS4464 hydrochloride
CAS: 1848959-11-4
CID: 124121823
Formula: C21H24ClFN6O6S
MW: 543.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight543.0
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Exact Mass542.1150595
Monoisotopic Mass542.1150595
Topological Polar Surface Area196 Ų
Heavy Atom Count36
Formal Charge0
Complexity911
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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