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Details

Stereochemistry MIXED
Molecular Formula C157H204N37O43S2.3Ga
Molecular Weight 3565.436
Optical Activity UNSPECIFIED
Defined Stereocenters 18 / 21
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of CBP-8 GALLIUM GA-68

SMILES

[68Ga+3].[68Ga+3].[68Ga+3].CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@H](CC3=CNC4=C3C=CC=C4)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CCC(N5CCN(CC([O-])=O)CCN(CC([O-])=O)CC5)C([O-])=O)NC(=O)CNC(=O)CCC(N6CCN(CC([O-])=O)CCN(CC([O-])=O)CC6)C([O-])=O)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CCCCNC(=O)CCC(N7CCN(CC([O-])=O)CCN(CC([O-])=O)CC7)C([O-])=O)C(=O)N[C@@H](CC8=CC=CC=C8)C(=O)N9CCC[C@H]9C(=O)N[C@@H](CC%10=CNC=N%10)C(=O)N[C@@H](CC%11=CNC=N%11)C(=O)N[C@@H](CC%12=CC=C(O)C=C%12)C(=O)N1)C(=O)N[C@@H](CC%13=CC=C(O)C=C%13)C(=O)N[C@@H](CC%14=CC=C(C=C%14)C%15=CC=CC=C%15)C(N)=O

InChI

InChIKey=CMTNKZZELKCCIH-HPTLLBLKSA-E
InChI=1S/C157H213N37O43S2.3Ga/c1-92(2)66-112(142(219)174-113(68-97-29-35-105(197)36-30-97)143(220)172-111(139(158)216)67-96-27-33-100(34-28-96)99-20-9-6-10-21-99)173-149(226)120-87-238-239-88-121(182-148(225)117(73-103-77-160-90-168-103)177-145(222)115(71-101-75-164-108-23-12-11-22-107(101)108)176-140(217)109(170-130(203)80-166-128(201)44-41-125(157(236)237)193-64-58-189(85-135(212)213)52-53-190(59-65-193)86-136(214)215)24-13-16-46-163-129(202)79-165-127(200)43-40-124(156(234)235)192-62-56-187(83-133(208)209)50-51-188(57-63-192)84-134(210)211)150(227)183-138(94(4)196)153(230)184-137(93(3)195)152(229)171-110(25-14-15-45-162-126(199)42-39-123(155(232)233)191-60-54-185(81-131(204)205)48-49-186(55-61-191)82-132(206)207)141(218)180-119(70-95-18-7-5-8-19-95)154(231)194-47-17-26-122(194)151(228)179-118(74-104-78-161-91-169-104)147(224)178-116(72-102-76-159-89-167-102)146(223)175-114(144(221)181-120)69-98-31-37-106(198)38-32-98;;;/h5-12,18-23,27-38,75-78,89-94,109-125,137-138,164,195-198H,13-17,24-26,39-74,79-88H2,1-4H3,(H2,158,216)(H,159,167)(H,160,168)(H,161,169)(H,162,199)(H,163,202)(H,165,200)(H,166,201)(H,170,203)(H,171,229)(H,172,220)(H,173,226)(H,174,219)(H,175,223)(H,176,217)(H,177,222)(H,178,224)(H,179,228)(H,180,218)(H,181,221)(H,182,225)(H,183,227)(H,184,230)(H,204,205)(H,206,207)(H,208,209)(H,210,211)(H,212,213)(H,214,215)(H,232,233)(H,234,235)(H,236,237);;;/q;3*+3/p-9/t93-,94-,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123?,124?,125?,137+,138+;;;/m1.../s1/i;3*1-2

HIDE SMILES / InChI

Molecular Formula Ga
Molecular Weight 67.928
Charge 3
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C157H204N37O43S2
Molecular Weight 3361.652
Charge -9
Count
Stereochemistry MIXED
Additional Stereochemistry No
Defined Stereocenters 18 / 21
E/Z Centers 11
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 14:03:55 UTC 2023
Edited
by admin
on Sat Dec 16 14:03:55 UTC 2023
Record UNII
W4K4DZ2XVU
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CBP-8 GALLIUM GA-68
Code English
68GA-CBP8
Code English
GALLIUM GA 68 NODAGA-CBP8
Common Name English
Code System Code Type Description
NCI_THESAURUS
C157635
Created by admin on Sat Dec 16 14:03:55 UTC 2023 , Edited by admin on Sat Dec 16 14:03:55 UTC 2023
PRIMARY NCIT
FDA UNII
W4K4DZ2XVU
Created by admin on Sat Dec 16 14:03:55 UTC 2023 , Edited by admin on Sat Dec 16 14:03:55 UTC 2023
PRIMARY
CAS
1846556-19-1
Created by admin on Sat Dec 16 14:03:55 UTC 2023 , Edited by admin on Sat Dec 16 14:03:55 UTC 2023
PRIMARY
PUBCHEM
138756733
Created by admin on Sat Dec 16 14:03:55 UTC 2023 , Edited by admin on Sat Dec 16 14:03:55 UTC 2023
PRIMARY
Related Record Type Details
TARGET->RADIOLIGAND
Related Record Type Details
ACTIVE MOIETY