Title: Redetermination of 6-amino-5-formyl-1,3-dimethyluracil monohydrate at 120 K: a polarized molecular structure and two interwoven hydrogen-bonded frameworks.
Chemical Name:
6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
CAS Number:
54660-80-9
Molecular Formula:
C7H9N3O3
Molecular Weight:
183.1647
MDL Number:
MFCD00091834
SMILES:
O=Cc1c(N)n(C)c(=O)n(c1=O)C
NSC Number:
163561
Properties
BP:
370.858°C at 760 mmHg
Form:
Solid
MP:
191-192℃(Solv: ethanol (64-17-5))
Storage:
Keep in dry area;2-8℃;
Complexity:
321
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Rotatable Bond Count:
1
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
Literature
Title: Redetermination of 6-amino-5-formyl-1,3-dimethyluracil monohydrate at 120 K: a polarized molecular structure and two interwoven hydrogen-bonded frameworks.