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Salicyl-AMS

CAT: 0127-BUP12782-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP12782-01Size:5 mg
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CAS Number
863238-55-5
Purity
=98%
Smiles
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O

Chemical Information

5'-O-((2-Hydroxybenzoyl)sulfamoyl)adenosine
CAS Number863238-55-5
PubChem CID636430
IUPAC Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
Molecular FormulaC17H18N6O8S
Molecular Weight466.4
XLogP-1
Topological Polar Surface Area220
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity783
SMILES
C1=CC=C(C(=C1)C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O
InChI
InChI=1S/C17H18N6O8S/c18-14-11-15(20-6-19-14)23(7-21-11)17-13(26)12(25)10(31-17)5-30-32(28,29)22-16(27)8-3-1-2-4-9(8)24/h1-4,6-7,10,12-13,17,24-26H,5H2,(H,22,27)(H2,18,19,20)/t10-,12-,13-,17-/m1/s1
InChIKey
SABYITLYKSVAAD-CNEMSGBDSA-N
Chemical Structure
2D Structure
2D structure of 5'-O-((2-Hydroxybenzoyl)sulfamoyl)adenosine
CAS: 863238-55-5
CID: 636430
Formula: C17H18N6O8S
MW: 466.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight466.4
XLogP3-1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Exact Mass466.09068273
Monoisotopic Mass466.09068273
Topological Polar Surface Area220 Ų
Heavy Atom Count32
Formal Charge0
Complexity783
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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