Ketcher 04211614092D 1   1.00000     0.00000     0

 18 20  0     0  0            999 V2000
   20.2472   -5.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2472   -4.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3546   -4.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3546   -6.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4829   -4.5065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4829   -5.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6318   -6.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3546   -3.0119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2562   -3.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2437   -5.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2437   -4.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1362   -4.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1362   -6.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0080   -4.5065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0080   -5.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8591   -6.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1362   -3.0119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2346   -3.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0     0  0
  3  2  1  0     0  0
  9  2  1  0     0  0
  5  3  1  0     0  0
  8  3  2  0     0  0
  6  4  1  0     0  0
  6  5  1  0     0  0
  7  6  2  0     0  0
  2  1  1  0     0  0
 10  1  1  0     0  0
 11  2  1  0     0  0
 11 10  1  0     0  0
 13 10  1  0     0  0
 12 11  1  0     0  0
 18 11  1  0     0  0
 14 12  1  0     0  0
 17 12  2  0     0  0
 15 13  1  0     0  0
 15 14  1  0     0  0
 16 15  2  0     0  0
M  END
> <ID>
CHEBI:131824

> <NAME>
4a,4b-dimethylhexahydro-1,3,6,8-tetraazabiphenylene-2,4,5,7-tetrone

> <DEFINITION>
A member of the class of cyclobutadipyrimidines that is hexahydro-1,3,6,8-tetraazabiphenylene-2,4,5,7-tetrone carrying two additional methyl substituents at positions 4a and 4b.

> <STAR>
3

> <SYNONYM>
thymine dimer; cyclobutane thymine dimer

> <IUPAC_NAME>
4a,4b-dimethylhexahydrocyclobuta[1,2-d:4,3-d']dipyrimidine-2,4,5,7(3H,6H)-tetrone

> <FORMULA>
C10H12N4O4

> <MASS>
252.227

> <MONOISOTOPIC_MASS>
252.08585

> <CHARGE>
0

> <SMILES>
C12NC(NC(C1(C)C3(C2NC(NC3=O)=O)C)=O)=O

> <INCHI>
InChI=1S/C10H12N4O4/c1-9-3(11-7(17)13-5(9)15)4-10(9,2)6(16)14-8(18)12-4/h3-4H,1-2H3,(H2,11,13,15,17)(H2,12,14,16,18)

> <INCHIKEY>
ASJWEHCPLGMOJE-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
621774

> <PUBMED_CITATION>
22817898

$$$$