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13907-54-5 | Urea, N-(2-chloroethyl)-N-nitroso-N'-(1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinyl)-
CAS No: 13907-54-5 Catalog No: AG001A57 MDL No:
Product Description
Catalog Number:
AG001A57
Chemical Name:
Urea, N-(2-chloroethyl)-N-nitroso-N'-(1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinyl)-
CAS Number:
13907-54-5
Molecular Formula:
C7H8ClN5O4
Molecular Weight:
261.6225
IUPAC Name:
1-(2-chloroethyl)-3-(2,4-dioxo-1H-pyrimidin-5-yl)-1-nitrosourea
InChI:
InChI=1S/C7H8ClN5O4/c8-1-2-13(12-17)7(16)10-4-3-9-6(15)11-5(4)14/h3H,1-2H2,(H,10,16)(H2,9,11,14,15)
InChI Key:
RVQSVXMZBNKSFM-UHFFFAOYSA-N
SMILES:
ClCCN(C(=O)Nc1c[nH]c(=O)[nH]c1=O)N=O
NSC Number:
80346
Properties
Complexity:
396
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
261.026g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
261.622g/mol
Monoisotopic Mass:
261.026g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
120A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.7
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