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Synopsis

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Chemistry

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Also known as:

Molecular Formula

C₂₁H₂₂N₄O₆S

Molecular Weight

458.5 g/mol

InChI Key

IVTVGDXNLFLDRM-HNNXBMFYSA-N

1 2D Structure

Raltitrexed

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[5-[methyl-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid

2.1.2 InChI

InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1

2.1.3 InChI Key

IVTVGDXNLFLDRM-HNNXBMFYSA-N

2.1.4 Canonical SMILES

CC1=NC(=O)C2=C(N1)C=CC(=C2)CN(C)C3=CC=C(S3)C(=O)NC(CCC(=O)O)C(=O)O

2.1.5 Isomeric SMILES

CC1=NC(=O)C2=C(N1)C=CC(=C2)CN(C)C3=CC=C(S3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

2.2 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₂N₄O₆S
Molecular Weight	458.5 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	9
Exact Mass	458.12600561 g/mol
Monoisotopic Mass	458.12600561 g/mol
Topological Polar Surface Area	177 A^2
Heavy Atom Count	32
Formal Charge	0
Complexity	790
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1