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GNTI TFA

CAT: 0013-GTR19210193-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19210193-03Size:100 mg
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Description
GNTI TFA is a potent and selective antagonist of the kappa opioid receptor (KOR) . It is widely used in pharmacological research to study KOR function in both in vitro binding assays and in vivo models of pain, addiction, and mood disorders.
CAS Number
219655-57-9
Field of Research
Immunology & Inflammation, Metabolism Research
Smiles
OC (=O) C (F) (F) F.OC (=O) C (F) (F) F.NC (=N) Nc1ccc2[nH]c3[C@@H]4Oc5c6c (C[C@H]7N (CC8CC8) CC[C@@]46[C@@]7 (O) Cc3c2c1) ccc5O
Molecular Formula
C31H31F6N5O7
Molecular Weight
699.60
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Guanidinyl-naltrindole di-trifluoroacetate
CAS Number219655-57-9
PubChem CID9853099
IUPAC Name2-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine;bis(2,2,2-trifluoroacetic acid)
Molecular FormulaC31H31F6N5O7
Molecular Weight699.6
Topological Polar Surface Area208
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count15
Rotatable Bond Count3
Heavy Atom Count49
Formal Charge0
Complexity1010
SMILES
C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O)C8=C(N6)C=CC(=C8)N=C(N)N.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C27H29N5O3.2C2HF3O2/c28-25(29)30-15-4-5-18-16(10-15)17-11-27(34)20-9-14-3-6-19(33)23-21(14)26(27,24(35-23)22(17)31-18)7-8-32(20)12-13-1-2-13;2*3-2(4,5)1(6)7/h3-6,10,13,20,24,31,33-34H,1-2,7-9,11-12H2,(H4,28,29,30);2*(H,6,7)/t20-,24+,26+,27-;;/m1../s1
InChIKey
LGXCKWXJRPYRLW-AWCPWCJTSA-N
Chemical Structure
2D Structure
2D structure of Guanidinyl-naltrindole di-trifluoroacetate
CAS: 219655-57-9
CID: 9853099
Formula: C31H31F6N5O7
MW: 699.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight699.6
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count15
Rotatable Bond Count3
Exact Mass699.21276732
Monoisotopic Mass699.21276732
Topological Polar Surface Area208 Ų
Heavy Atom Count49
Formal Charge0
Complexity1010
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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