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148-09-4 | 1(2H)-Pyrimidinebutanoic acid, 5-[bis(2-chloroethyl)amino]-3,4-dihydro-2,4-dioxo-
CAS No: 148-09-4 Catalog No: AG001FD0 MDL No:
Product Description
Catalog Number:
AG001FD0
Chemical Name:
1(2H)-Pyrimidinebutanoic acid, 5-[bis(2-chloroethyl)amino]-3,4-dihydro-2,4-dioxo-
CAS Number:
148-09-4
Molecular Formula:
C12H17Cl2N3O4
Molecular Weight:
338.1871
IUPAC Name:
4-[5-[bis(2-chloroethyl)amino]-2,4-dioxopyrimidin-1-yl]butanoic acid
InChI:
InChI=1S/C12H17Cl2N3O4/c13-3-6-16(7-4-14)9-8-17(5-1-2-10(18)19)12(21)15-11(9)20/h8H,1-7H2,(H,18,19)(H,15,20,21)
InChI Key:
FETGXFMZMQESDC-UHFFFAOYSA-N
SMILES:
ClCCN(c1cn(CCCC(=O)O)c(=O)[nH]c1=O)CCCl
NSC Number:
76345
Properties
Complexity:
436
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
337.06g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
338.185g/mol
Monoisotopic Mass:
337.06g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
90A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
Literature
| Title | Journal |
|---|---|
| Design, synthesis, and biological activity of hybrid compounds between uramustine and DNA minor groove binder distamycin A. | Journal of medicinal chemistry 20020815 |
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