Pentixafor

CAT: 0013-GTR19230718Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19230718Size:5 mg

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Description

Pentixafor is a CXCR4-targeting peptide that can be radiolabeled with 68Ga for PET imaging. It is widely used in preclinical and clinical research to study CXCR4 expression in oncology, immunology, and stem cell trafficking through both in vitro binding assays and in vivo molecular imaging.

CAS Number

1341207-62-2

Field of Research

Cell Biology, Immunology & Inflammation, Pharmacology & Drug Discovery

Smiles

C (C1=CC2=C (C=C1) C=CC=C2) [C@@H]3NC (=O) [C@H] (CCCNC (=N) N) NC (=O) [C@@H] (CCCNC (=O) C4=CC=C (CNC (CN5CCN (CC (O) =O) CCN (CC (O) =O) CCN (CC (O) =O) CC5) =O) C=C4) N (C) C (=O) [C@@H] (CC6=CC=C (O) C=C6) NC (=O) CNC3=O

Molecular Formula

C60H80N14O14

Molecular Weight

1221.36

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Boclatixafortide

CAS Number	1341207-62-2
PubChem CID	54575322
IUPAC Name	2-[4,7-bis(carboxymethyl)-10-[2-[[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular Formula	C60H80N14O14
Molecular Weight	1221.4
XLogP	-6.3
Topological Polar Surface Area	404
Hydrogen Bond Donor Count	12
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	23
Heavy Atom Count	88
Formal Charge	0
Complexity	2330

SMILES

CN1[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C1=O)CC2=CC=C(C=C2)O)CC3=CC4=CC=CC=C4C=C3)CCCN=C(N)N)CCCNC(=O)C5=CC=C(C=C5)CNC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)O)CC(=O)O)CC(=O)O

InChI

InChI=1S/C60H80N14O14/c1-70-49(9-5-20-63-55(84)43-16-10-40(11-17-43)33-65-51(77)35-71-22-24-72(36-52(78)79)26-28-74(38-54(82)83)29-27-73(25-23-71)37-53(80)81)58(87)68-46(8-4-21-64-60(61)62)57(86)69-47(32-41-12-15-42-6-2-3-7-44(42)30-41)56(85)66-34-50(76)67-48(59(70)88)31-39-13-18-45(75)19-14-39/h2-3,6-7,10-19,30,46-49,75H,4-5,8-9,20-29,31-38H2,1H3,(H,63,84)(H,65,77)(H,66,85)(H,67,76)(H,68,87)(H,69,86)(H,78,79)(H,80,81)(H,82,83)(H4,61,62,64)/t46-,47-,48+,49+/m0/s1

InChIKey

OSUJVKAXNLHVRB-HUMWUIFSSA-N

Chemical Structure

2D Structure

CAS: 1341207-62-2

CID: 54575322

Formula: C60H80N14O14

MW: 1221.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1221.4
XLogP3	-6.3
Hydrogen Bond Donor Count	12
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	23
Exact Mass	1220.59784328
Monoisotopic Mass	1220.59784328
Topological Polar Surface Area	404 Å²
Heavy Atom Count	88
Formal Charge	0
Complexity	2330
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
HY-153549-01	Pentixafor

Pentixafor

Chemical Information

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