Marvin  08101010222D          

 21 22  0  0  1  0            999 V2000
    9.5670   -4.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5670   -3.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2814   -4.6969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9959   -4.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9959   -3.4594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2814   -3.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2814   -5.5219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6140   -6.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9489   -6.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8689   -6.7914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6939   -6.7914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7105   -4.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1789   -7.4588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1583   -7.2453    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.8727   -8.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8727   -6.8328    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.8727   -7.6578    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.5871   -7.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3840   -7.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2814   -2.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8524   -3.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2 21  1  0  0  0  0
  3  1  1  0  0  0  0
  7  3  1  1  0  0  0
  3  4  1  0  0  0  0
  4 12  2  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 19  1  1  0  0  0
 10 11  1  0  0  0  0
 11 13  1  6  0  0  0
 14 17  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
M  CHG  2  14  -1  16  -1
M  END
> <ID>
CHEBI:63528

> <NAME>
dTMP(2-)

> <DEFINITION>
A 2'-deoxyribonucleoside 5'-monophosphate(2−) obtained by deprotonation of the phosphate OH groups of dTMP; major species at pH 7.3.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:26999

> <SYNONYM>
TMP dianion; thymidine 5'-phosphate(2-); thymidine 5'-phosphate; thymidine 5'-monophosphate; ribothymidine 5'-monophosphate anion; dTMP

> <IUPAC_NAME>
5-methyluridine 5'-phosphate; 5'-O-phosphonatothymidine

> <FORMULA>
C10H13N2O8P

> <MASS>
320.19260

> <MONOISOTOPIC_MASS>
320.04205

> <CHARGE>
-2

> <SMILES>
Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O

> <INCHI>
InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/p-2/t6-,7+,8+/m0/s1

> <INCHIKEY>
GYOZYWVXFNDGLU-XLPZGREQSA-L

> <BEILSTEIN_REGISTRY_NUMBER>
3916216

$$$$