NCS
China New Chemical Substance Search
Gallium (68Ga) psma-R2
CAS Number: 2247932-14-3
IUPAC name: 2-[4-[2-[[6-[(4-bromophenyl)methyl-[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gallium-68(3+)
Molecular formula: C41H60BrGaN8O15
Molecular weight: 1052.8
InChI: InChI=1S/C41H63BrN8O15.Ga/c42-30-10-8-29(9-11-30)24-50(15-5-3-6-31(39(61)62)44-41(65)45-32(40(63)64)12-13-35(53)54)34(52)7-2-1-4-14-43-33(51)25-46-16-18-47(26-36(55)56)20-22-49(28-38(59)60)23-21-48(19-17-46)27-37(57)58;/h8-11,31-32H,1-7,12-28H2,(H,43,51)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H2,44,45,65);/q;+3/p-3/t31-,32-;/m0./s1/i;1-2
InChIKey: BKXHHHSGMMXXPG-NFBOQKGWSA-K
SMILES: -
EINECS: C1CN(CCN(CCN(CCN1CC(=O)NCCCCCC(=O)N(CCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)CC2=CC=C(C=C2)Br)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[68Ga+3]
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