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Also known as: Toz93uy3ax, 1341207-62-2, Cpcr4-2, 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, Boclatixafortide, Unii-toz93uy3ax

Molecular Formula

C₆₀H₈₀N₁₄O₁₄

Molecular Weight

1221.4 g/mol

InChI Key

OSUJVKAXNLHVRB-HUMWUIFSSA-N

FDA UNII

TOZ93UY3AX

1 2D Structure

Pentixafor

2 Identification

2.1 Computed Descriptors

2.1.1 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

2.1.2 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

2.1.3 InChI Key

OSUJVKAXNLHVRB-HUMWUIFSSA-N

2.1.4 Canonical SMILES

CN1C(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(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

2.1.5 Isomeric 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

2.2 Other Identifiers

2.2.1 UNII

TOZ93UY3AX

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (68ga)pentixafor

2. 68ga-cpcr4.2

3. 68ga-pentixafor

2.3.2 Depositor-Supplied Synonyms

1. Toz93uy3ax

2. 1341207-62-2

3. Cpcr4-2

4. 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

5. Boclatixafortide

6. Unii-toz93uy3ax

7. Schembl14964378

8. 1,4,7,10-tetraazacyclododecane-1,4,7-triacetic Acid, 10-(2-(((4-(((3-((2r,5s,8s,14r)-5-(3-((aminoiminomethyl)amino)propyl)-14-((4-hydroxyphenyl)methyl)-1-methyl-8-(2-naphthalenylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadec-2-yl)propyl)amino)carbonyl)phenyl)methyl)amino)-2-oxoethyl)-

2.4 Create Date

2011-12-05

3 Chemical and Physical Properties

Molecular Formula	C₆₀H₈₀N₁₄O₁₄
Molecular Weight	1221.4 g/mol
XLogP3	-6.3
Hydrogen Bond Donor Count	12
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	23
Exact Mass	1220.59784328 g/mol
Monoisotopic Mass	1220.59784328 g/mol
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