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DOTA-(Tyr3)-Octreotate structure, CAS 177943-89-4

DOTA-(Tyr3)-Octreotate

CAS Number177943-89-4

Synonyms

Molecular FormulaC65H92N14O19S2

Molecular Weight1437.638

Purity

Density1.4±0.1 g/cm3

Boiling Point1732.9±65.0 °C at 760 mmHg

Melting Point

Flash Point

Appearance

EINECS

MSDSChineseEnglish

Symbol

Signal Word

Cat. No.: 2A-2196868 Purity:
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Quality Control of [ 177943-89-4 ] SDS Specification MoL

COA NMR CNMR HPLC LC-MS
Chemical & Physical Properties
CAS Number177943-89-4
Catalog No.2A-2196868
Chinese NameDOTATATE acetate
Molecular FormulaC65H92N14O19S2
Molecular Weight1437.638
Density1.4±0.1 g/cm3
Boiling Point1732.9±65.0 °C at 760 mmHg
Storage Condition2-8°C, protected from light, inert gas
ApplicationDOTATATE acetate is a DOTA-conjugated peptide that can be radionuclide labeled for use in positron emission tomography (PET) imaging and peptide receptor radionuclide therapy (PRRT).
PubChem ID254768915
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(O)C(NC(=O)C1CSSCC(NC(=O)C(Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N1)C(=O)O
InChIInChI=1S/C65H90N14O19S2.4C2H4O2/c1-38(80)56-64(96)73-51(63(95)75-57(39(2)81)65(97)98)37-100-99-36-50(72-59(91)47(28-40-10-4-3-5-11-40)68-52(83)32-76-20-22-77(33-53(84)85)24-26-79(35-55(88)89)27-25-78(23-21-76)34-54(86)87)62(94)70-48(29-41-15-17-43(82)18-16-41)60(92)71-49(30-42-31-67-45-13-7-6-12-44(42)45)61(93)69-46(58(90)74-56)14-8-9-19-66;4*1-2(3)4/h3-7,10-13,15-18,31,38-39,46-51,56-57,67,80-82H,8-9,14,19-30,32-37,66H2,1-2H3,(H,68,83)(H,69,93)(H,70,94)(H,71,92)(H,72,91)(H,73,96)(H,74,90)(H,75,95)(H,84,85)(H,86,87)(H,88,89)(H,97,98);4*1H3,(H,3,4)/t38-,39-,46+,47-,48+,49-,50+,51+,56+,57+;;;;/m1..../s1
InChI KeyYHGBTEQKXYHHPW-TWDDAPNHSA-N
Transport InfoProduct name: DOTA-3-tyrosyl-octreotide
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