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PXYC2

CAT: 0013-GTR19188193-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19188193-01Size:25 mg
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Description
PXYC2
CAS Number
865101-22-0
Field of Research
Infectious Disease & Virology
Smiles
O=C1C2=C (NC (SCC (O) =O) =N1) N=CN2
Molecular Formula
C7H6N4O3S
Molecular Weight
226.21
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-[(6-Hydroxy-9H-purin-2-YL)sulfanyl]acetic acid
CAS Number865101-22-0
PubChem CID135548137
IUPAC Name2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetic acid
Molecular FormulaC7H6N4O3S
Molecular Weight226.22
XLogP0
Topological Polar Surface Area133
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count15
Formal Charge0
Complexity332
SMILES
C1=NC2=C(N1)C(=O)NC(=N2)SCC(=O)O
InChI
InChI=1S/C7H6N4O3S/c12-3(13)1-15-7-10-5-4(6(14)11-7)8-2-9-5/h2H,1H2,(H,12,13)(H2,8,9,10,11,14)
InChIKey
MGMKXTOVQNCAQM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[(6-Hydroxy-9H-purin-2-YL)sulfanyl]acetic acid
CAS: 865101-22-0
CID: 135548137
Formula: C7H6N4O3S
MW: 226.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight226.22
XLogP30
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass226.01606124
Monoisotopic Mass226.01606124
Topological Polar Surface Area133 Ų
Heavy Atom Count15
Formal Charge0
Complexity332
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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