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TES-991

CAT: 0013-GTR19204645-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19204645-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
TES-991
CAS Number
1883602-20-7
Field of Research
Metabolism Research
Smiles
O=c1nc (SCc2cccc (c2) -c2nnn[nH]2) [nH]c (-c2cccs2) c1C#N
Molecular Formula
C17H11N7OS2
Molecular Weight
393.45
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

6-Oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
CAS Number1883602-20-7
PubChem CID137142884
IUPAC Name6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
Molecular FormulaC17H11N7OS2
Molecular Weight393.5
XLogP2.2
Topological Polar Surface Area173
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity701
SMILES
C1=CC(=CC(=C1)C2=NNN=N2)CSC3=NC(=C(C(=O)N3)C#N)C4=CC=CS4
InChI
InChI=1S/C17H11N7OS2/c18-8-12-14(13-5-2-6-26-13)19-17(20-16(12)25)27-9-10-3-1-4-11(7-10)15-21-23-24-22-15/h1-7H,9H2,(H,19,20,25)(H,21,22,23,24)
InChIKey
VCDQAPTULMMFKX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-Oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
CAS: 1883602-20-7
CID: 137142884
Formula: C17H11N7OS2
MW: 393.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight393.5
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass393.04665035
Monoisotopic Mass393.04665035
Topological Polar Surface Area173 Ų
Heavy Atom Count27
Formal Charge0
Complexity701
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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