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Dotamtate

CAT: 0013-GTR19243168-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19243168-01Size:1 mg
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Description
212Pb-DOTAMTATE is a bifunctional chelator used to form a 212Pb-labeled complex for targeted alpha therapy against SSTR-expressing neuroendocrine tumors. Its research applications include in vitro binding assays and in vivo preclinical models to evaluate its therapeutic efficacy and potential for combination therapies.
CAS Number
2415661-92-4
Smiles
C (C=1C=2C (NC1) =CC=CC2) [C@H]3NC (=O) [C@H] (CC4=CC=C (O) C=C4) NC (=O) [C@@H] (NC ([C@@H] (CC5=CC=CC=C5) NC (CN6CCN (CC (N) =O) CCN (CC (N) =O) CCN (CC (N) =O) CC6) =O) =O) CSSC[C@@H] (C (N[C@@H] ([C@@H] (C) O) C (O) =O) =O) NC (=O) [C@] ([C@@H] (C) O) (NC (=O) [C@H] (CCCCN) NC3=O) [H]
Molecular Formula
C65H93N17O16S2
Molecular Weight
1432.67
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Dotamtate
CAS Number2415661-92-4
PubChem CID135228365
IUPAC Name(2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-[[2-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid
Molecular FormulaC65H93N17O16S2
Molecular Weight1432.7
XLogP-4.4
Topological Polar Surface Area565
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count23
Rotatable Bond Count26
Heavy Atom Count100
Formal Charge0
Complexity2700
SMILES
C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)N)CC(=O)N)CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)O
InChI
InChI=1S/C65H93N17O16S2/c1-38(83)56-64(96)76-51(63(95)78-57(39(2)84)65(97)98)37-100-99-36-50(75-59(91)47(28-40-10-4-3-5-11-40)71-55(89)35-82-26-24-80(33-53(68)87)22-20-79(32-52(67)86)21-23-81(25-27-82)34-54(69)88)62(94)73-48(29-41-15-17-43(85)18-16-41)60(92)74-49(30-42-31-70-45-13-7-6-12-44(42)45)61(93)72-46(58(90)77-56)14-8-9-19-66/h3-7,10-13,15-18,31,38-39,46-51,56-57,70,83-85H,8-9,14,19-30,32-37,66H2,1-2H3,(H2,67,86)(H2,68,87)(H2,69,88)(H,71,89)(H,72,93)(H,73,94)(H,74,92)(H,75,91)(H,76,96)(H,77,90)(H,78,95)(H,97,98)/t38-,39-,46+,47-,48+,49-,50+,51+,56+,57+/m1/s1
InChIKey
YXHMVRPWRYCPJP-CSBVGUNJSA-N
Chemical Structure
2D Structure
2D structure of Dotamtate
CAS: 2415661-92-4
CID: 135228365
Formula: C65H93N17O16S2
MW: 1432.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1432.7
XLogP3-4.4
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count23
Rotatable Bond Count26
Exact Mass1431.64276229
Monoisotopic Mass1431.64276229
Topological Polar Surface Area565 Ų
Heavy Atom Count100
Formal Charge0
Complexity2700
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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