Name: DOTATATE
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214322353
Cas No:177943-88-3
常用名:DOTATATE
IUPAC:(2S,3R)-2-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-19-[(2R)-3-phenyl-2-{2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetamido}propanamido]-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]formamido}-3-hydroxybutanoic acid
IUPAC:(2S,3R)-2-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-19-[(2R)-3-phenyl-2-{2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetamido}propanamido]-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]formamido}-3-hydroxybutanoic acid
InChI key:QVFLVLMYXXNJDT-CSBVGUNJSA-N

分子式:C65H90N14O19S2
分子量:1435.63
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1)[C@@H](C)O
SMILES:[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1)[C@@H](C)O

DOTATATE, a DOTA-conjugated peptide, is utilized for its ability to be labeled with radionuclides, facilitating positron emission tomography (PET) imaging and peptide receptor radionuclide therapy (PRRT)[4].

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