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Chemistry

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Also known as: 212pb-dotamtate, Dotamtate pb-212, Lead-212 dotamtate, Dotamtate lead pb-212, E9n7qv53ak

Molecular Formula

C₆₅H₉₁N₁₇O₁₆PbS₂

Molecular Weight

1642.6 g/mol

InChI Key

XWRQOPLCTVHUPG-DGSPUKEMSA-L

FDA UNII

E9N7QV53AK

1 2D Structure

Alphamedix

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-16-[(4-oxidophenyl)methyl]-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-hydroxybutanoate;lead-212(2+)

2.1.2 InChI

InChI=1S/C65H93N17O16S2.Pb/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);/q;+2/p-2/t38-,39-,46+,47-,48+,49-,50+,51+,56+,57+;/m1./s1/i;1+5

2.1.3 InChI Key

XWRQOPLCTVHUPG-DGSPUKEMSA-L

2.1.4 Canonical SMILES

CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)[O-])NC(=O)C(CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)N)CC(=O)N)CC(=O)N)C(=O)NC(C(C)O)C(=O)[O-])O.[Pb+2]

2.1.5 Isomeric 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.[212Pb+2]

2.2 Other Identifiers

2.2.1 UNII

E9N7QV53AK

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 212pb-dotamtate

2. Dotamtate Pb-212

3. Lead-212 Dotamtate

4. Dotamtate Lead Pb-212

5. E9n7qv53ak

2.3.2 Other Synonyms

1. 212pb-dotamtate

2. Dotamtate Pb-212

3. Lead-212 Dotamtate

2.4 Create Date

2018-12-16

3 Chemical and Physical Properties

Molecular Formula	C₆₅H₉₁N₁₇O₁₆PbS₂
Molecular Weight	1642.6 g/mol
Hydrogen Bond Donor Count	15
Hydrogen Bond Acceptor Count	23
Rotatable Bond Count	25
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	571
Heavy Atom Count	101
Formal Charge	0
Complexity	2700
Isotope Atom Count	1
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2