Ibritumomab Tiuxetan

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Also known as: Q635415

Molecular Formula

C₂₄H₃₅N₅O₁₁

Molecular Weight

569.6 g/mol

InChI Key

RTQWWZBSTRGEAV-PKHIMPSTSA-N

1 2D Structure

Ibritumomab Tiuxetan

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[(2S)-2-[bis(carboxymethyl)amino]-3-[4-(methylcarbamoylamino)phenyl]propyl]-[2-[bis(carboxymethyl)amino]propyl]amino]acetic acid

2.1.2 InChI

InChI=1S/C24H35N5O11/c1-15(28(11-20(32)33)12-21(34)35)8-27(10-19(30)31)9-18(29(13-22(36)37)14-23(38)39)7-16-3-5-17(6-4-16)26-24(40)25-2/h3-6,15,18H,7-14H2,1-2H3,(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H2,25,26,40)/t15?,18-/m0/s1

2.1.3 InChI Key

RTQWWZBSTRGEAV-PKHIMPSTSA-N

2.1.4 Canonical SMILES

CC(CN(CC(CC1=CC=C(C=C1)NC(=O)NC)N(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O

2.1.5 Isomeric SMILES

CC(CN(C[C@H](CC1=CC=C(C=C1)NC(=O)NC)N(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Q635415

2.3 Create Date

2014-07-01

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₃₅N₅O₁₁
Molecular Weight	569.6 g/mol
XLogP3	-7.1
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	19
Exact Mass	569.23330695 g/mol
Monoisotopic Mass	569.23330695 g/mol
Topological Polar Surface Area	237 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	862
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1