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Details

Stereochemistry MIXED
Molecular Formula C39H59N10O15S.Ga
Molecular Weight 1009.732
Optical Activity UNSPECIFIED
Defined Stereocenters 0 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of NODAGA-THERANOST GA-68

SMILES

[Ga+3].CC(C)(CNC(=O)CCC(N1CCN(CC([O-])=O)CCN(CC([O-])=O)CC1)C([O-])=O)COC(=O)NCCS(=O)(=O)NC(CNC(=O)C2=CC=C(OCCNC3=NCCCN3)C=C2)C(O)=O

InChI

InChIKey=MKAVMUIOMIFVBJ-UHFFFAOYSA-K
InChI=1S/C39H62N10O15S.Ga/c1-39(2,25-45-31(50)9-8-30(36(58)59)49-18-16-47(23-32(51)52)14-15-48(17-19-49)24-33(53)54)26-64-38(60)43-13-21-65(61,62)46-29(35(56)57)22-44-34(55)27-4-6-28(7-5-27)63-20-12-42-37-40-10-3-11-41-37;/h4-7,29-30,46H,3,8-26H2,1-2H3,(H,43,60)(H,44,55)(H,45,50)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H2,40,41,42);/q;+3/p-3

HIDE SMILES / InChI

Molecular Formula C39H59N10O15S
Molecular Weight 940.009
Charge -3
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry MIXED
Additional Stereochemistry No
Defined Stereocenters 0 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Molecular Formula Ga
Molecular Weight 69.723
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

Approval Year

Substance Class Chemical
Record UNII
5EKN6H63OA
Record Status Validated (UNII)
Record Version