U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C11H18N5O13P3S
Molecular Weight 553.273
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 4
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 2-METHYLTHIOADENOSINE 5'-TRIPHOSPHATE

SMILES

CSC1=NC2=C(N=CN2[C@@H]3O[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)C(N)=N1

InChI

InChIKey=XNOBOKJVOTYSJV-HGOUYRHRSA-N
InChI=1S/C11H18N5O13P3S/c1-33-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t4-,6+,7+,10+/m0/s1

HIDE SMILES / InChI

Molecular Formula C11H18N5O13P3S
Molecular Weight 553.273
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 4 / 4
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Targets

Targets

Primary TargetPharmacologyConditionPotency
34.0 nM [EC50]
20.03 nM [IC50]
Substance Class Chemical
Created
by admin
on Sat Dec 16 09:02:57 GMT 2023
Edited
by admin
on Sat Dec 16 09:02:57 GMT 2023
Record UNII
Y37441OBL1
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
2-METHYLTHIOADENOSINE 5'-TRIPHOSPHATE
Systematic Name English
2-METHYL-THIO-ATP
Common Name English
ADENOSINE 5'-(TETRAHYDROGEN TRIPHOSPHATE), 2-(METHYLTHIO)-
Systematic Name English
2-(METHYLTHIO)ADENOSINE TRIPHOSPHATE
Systematic Name English
Code System Code Type Description
EPA CompTox
DTXSID6037146
Created by admin on Sat Dec 16 09:02:57 GMT 2023 , Edited by admin on Sat Dec 16 09:02:57 GMT 2023
PRIMARY
PUBCHEM
6604053
Created by admin on Sat Dec 16 09:02:57 GMT 2023 , Edited by admin on Sat Dec 16 09:02:57 GMT 2023
PRIMARY
CAS
43170-89-4
Created by admin on Sat Dec 16 09:02:57 GMT 2023 , Edited by admin on Sat Dec 16 09:02:57 GMT 2023
PRIMARY
FDA UNII
Y37441OBL1
Created by admin on Sat Dec 16 09:02:57 GMT 2023 , Edited by admin on Sat Dec 16 09:02:57 GMT 2023
PRIMARY