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Raltitrexed

CAT: 0127-BUP15520-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP15520-03Size:25 mg
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CAS Number
112887-68-0
Synonyms
ZD1694, D1694, ICI-D1694, Tomudex
Purity
=98%
Smiles
O=C1C=2C(=CC=C(CN(C)C=3SC(C(N[C@@H](CCC(O)=O)C(O)=O)=O)=CC3)C2)NC(C)=N1

Chemical Information

Raltitrexed

ICI D1694 is a N-acyl-amino acid.

CAS Number112887-68-0
PubChem CID135400182
IUPAC Name(2S)-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid
Molecular FormulaC21H22N4O6S
Molecular Weight458.5
XLogP1.4
Topological Polar Surface Area177
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Heavy Atom Count32
Formal Charge0
Complexity790
SMILES
CC1=NC2=C(C=C(C=C2)CN(C)C3=CC=C(S3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)N1
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
InChIKey
IVTVGDXNLFLDRM-HNNXBMFYSA-N
Chemical Structure
2D Structure
2D structure of Raltitrexed
CAS: 112887-68-0
CID: 135400182
Formula: C21H22N4O6S
MW: 458.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.5
XLogP31.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Exact Mass458.12600561
Monoisotopic Mass458.12600561
Topological Polar Surface Area177 Ų
Heavy Atom Count32
Formal Charge0
Complexity790
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
B1476-100Raltitrexed

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