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STING agonist-3 10mg

CAT: 0628-A19882-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A19882-10Size:10 mg
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CAS Number
2138299-29-1

Chemical Information

STING agonist-3
CAS Number2138299-29-1
PubChem CID131986567
IUPAC Name1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide
Molecular FormulaC37H42N12O6
Molecular Weight750.8
XLogP1.6
Topological Polar Surface Area245
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count16
Heavy Atom Count55
Formal Charge0
Complexity1390
SMILES
CCN1C(=CC(=N1)C)C(=O)NC2=NC3=C(N2C/C=C/CN4C5=C(C=C(C=C5OCCCO)C(=O)N)N=C4NC(=O)C6=CC(=NN6CC)C)C=CC(=C3)C(=O)N
InChI
InChI=1S/C37H42N12O6/c1-5-48-28(16-21(3)44-48)34(53)42-36-40-25-18-23(32(38)51)10-11-27(25)46(36)12-7-8-13-47-31-26(19-24(33(39)52)20-30(31)55-15-9-14-50)41-37(47)43-35(54)29-17-22(4)45-49(29)6-2/h7-8,10-11,16-20,50H,5-6,9,12-15H2,1-4H3,(H2,38,51)(H2,39,52)(H,40,42,53)(H,41,43,54)/b8-7+
InChIKey
VHCDRDBBENBVEK-BQYQJAHWSA-N
Chemical Structure
2D Structure
2D structure of STING agonist-3
CAS: 2138299-29-1
CID: 131986567
Formula: C37H42N12O6
MW: 750.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight750.8
XLogP31.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count16
Exact Mass750.33502711
Monoisotopic Mass750.33502711
Topological Polar Surface Area245 Ų
Heavy Atom Count55
Formal Charge0
Complexity1390
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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