U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS
This repository is under review for potential modification in compliance with Administration directives.

Details

Stereochemistry ABSOLUTE
Molecular Formula C40H51F2N10O10.Lu
Molecular Weight 1046.8345
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of DOTA-FAPI-04 LUTETIUM LU-77

SMILES

[177Lu+3].[O-]C(=O)CN1CCN(CC([O-])=O)CCN(CC(=O)N2CCN(CCCOC3=CC=C4N=CC=C(C(=O)NCC(=O)N5CC(F)(F)C[C@H]5C#N)C4=C3)CC2)CCN(CC([O-])=O)CC1

InChI

InChIKey=MLCKELZXIXBOGH-WDCOQIAQSA-K
InChI=1S/C40H54F2N10O10.Lu/c41-40(42)21-29(22-43)52(28-40)34(53)23-45-39(61)31-4-5-44-33-3-2-30(20-32(31)33)62-19-1-6-46-15-17-51(18-16-46)35(54)24-47-7-9-48(25-36(55)56)11-13-50(27-38(59)60)14-12-49(10-8-47)26-37(57)58;/h2-5,20,29H,1,6-19,21,23-28H2,(H,45,61)(H,55,56)(H,57,58)(H,59,60);/q;+3/p-3/t29-;/m0./s1/i;1+2

HIDE SMILES / InChI

Molecular Formula Lu
Molecular Weight 176.943754987
Charge 3
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C40H51F2N10O10
Molecular Weight 869.8907
Charge -3
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
VKP66RV48E
Record Status Validated (UNII)
Record Version