177Lu-PNT2002

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Also known as: Lu-177 psma i&t, G5b860b0g1, Lutetium (177lu) zadavotide guraxetan [inn], 2447131-70-4, Unii-g5b860b0g1, Lutetium lu 177 psma i&t

Molecular Formula

C₆₃H₈₉ILuN₁₁O₂₃

Molecular Weight

1672.3 g/mol

InChI Key

KRNMXHUBVUCLIL-KMPGELEWSA-K

FDA UNII

G5B860B0G1

1 2D Structure

177Lu-PNT2002

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[(1S)-1-carboxylato-5-[[8-[[(5R)-5-carboxylato-5-[[(2R)-2-[[(2R)-2-[[(4R)-4-carboxylato-4-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioate;hydron;lutetium-177(3+)

2.1.2 InChI

InChI=1S/C63H92IN11O23.Lu/c64-42-34-41(18-21-49(42)76)36-46(67-52(79)22-20-48(62(96)97)75-32-30-73(38-55(84)85)28-26-72(37-54(82)83)27-29-74(31-33-75)39-56(86)87)57(88)69-47(35-40-12-4-3-5-13-40)58(89)68-43(59(90)91)14-8-10-24-65-50(77)16-6-1-2-7-17-51(78)66-25-11-9-15-44(60(92)93)70-63(98)71-45(61(94)95)19-23-53(80)81;/h3-5,12-13,18,21,34,43-48,76H,1-2,6-11,14-17,19-20,22-33,35-39H2,(H,65,77)(H,66,78)(H,67,79)(H,68,89)(H,69,88)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H2,70,71,98);/q;+3/p-3/t43-,44+,45+,46-,47-,48-;/m1./s1/i;1+2

2.1.3 InChI Key

KRNMXHUBVUCLIL-KMPGELEWSA-K

2.1.4 Canonical SMILES

[H+].[H+].[H+].[H+].[H+].C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])C(CCC(=O)NC(CC2=CC(=C(C=C2)O)I)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCCCNC(=O)CCCCCCC(=O)NCCCCC(C(=O)[O-])NC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])CC(=O)[O-].[Lu+3]

2.1.5 Isomeric SMILES

[H+].[H+].[H+].[H+].[H+].C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])[C@H](CCC(=O)N[C@H](CC2=CC(=C(C=C2)O)I)C(=O)N[C@H](CC3=CC=CC=C3)C(=O)N[C@H](CCCCNC(=O)CCCCCCC(=O)NCCCC[C@@H](C(=O)[O-])NC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])CC(=O)[O-].[177Lu+3]

2.2 Other Identifiers

2.2.1 UNII

G5B860B0G1

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Lu-177 Psma I&t

2. G5b860b0g1

3. Lutetium (177lu) Zadavotide Guraxetan [inn]

4. 2447131-70-4

5. Unii-g5b860b0g1

6. Lutetium Lu 177 Psma I&t

7. Lutetate(5-)-177lu, (n-((4r)-4-(carboxy-.kappa.o)-4-(4,7,10-tris((carboxy-.kappa.o)methyl)-1,4,7,10-tetraazacyclododec-1-yl-.kappa.n1,.kappa.n4,.kappa.n7,.kappa.n10)-1-oxobutyl)-3-iodo-d-tyrosyl-d-phenylalanyl-n6-(8-(((5s)-5-carboxy-5-(((((1s)-1,3-dicarboxypropyl)amino)carbonyl)amino)pentyl)amino)-1,8-dioxooctyl)-d-lysinato(8-))-, Hydrogen (1:5)

2.4 Create Date

2021-09-16

3 Chemical and Physical Properties

Molecular Formula	C₆₃H₈₉ILuN₁₁O₂₃
Molecular Weight	1672.3 g/mol
Hydrogen Bond Donor Count	13
Hydrogen Bond Acceptor Count	27
Rotatable Bond Count	37
Exact Mass	1671.46151 g/mol
Monoisotopic Mass	1671.46151 g/mol
Topological Polar Surface Area	541 Å²
Heavy Atom Count	99
Formal Charge	0
Complexity	2550
Isotope Atom Count	1
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	7