Marvin  04021210172D          

 23 24  0  0  1  0            999 V2000
   12.5226   -6.4824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5226   -5.6574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8551   -6.9674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1901   -6.9674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2370   -5.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8082   -5.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1101   -7.7520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9351   -7.7520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9746   -6.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2370   -4.4199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4201   -8.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5226   -4.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6252   -8.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9608   -9.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5226   -3.1824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9516   -5.6574    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8082   -4.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0936   -4.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3792   -4.4200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647   -4.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9502   -4.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9502   -5.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2357   -4.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7 13  1  1  0  0  0
  8 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 15  2  0  0  0  0
  7  8  1  0  0  0  0
 17 12  1  0  0  0  0
 13 14  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <ID>
CHEBI:64336

> <NAME>
5-carboxymethylaminomethyl-2-thiouridine

> <DEFINITION>
A thiouridine that is 2-thiouridine bearing an additional carboxymethylaminomethyl substituent at position 5 on the thiouracil ring.

> <STAR>
3

> <SYNONYM>
cmnm(5)s(2)u; 5-(Carboxymethylaminomethyl)-2-thiouridine; 2-thio-5-{[(carboxymethyl)amino]methyl}uridine

> <IUPAC_NAME>
N-{[4-oxo-1-(beta-D-ribofuranosyl)-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl]methyl}glycine

> <FORMULA>
C12H17N3O7S

> <MASS>
347.34400

> <MONOISOTOPIC_MASS>
347.07872

> <CHARGE>
0

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(CNCC(O)=O)c(=O)[nH]c1=S

> <INCHI>
InChI=1S/C12H17N3O7S/c16-4-6-8(19)9(20)11(22-6)15-3-5(1-13-2-7(17)18)10(21)14-12(15)23/h3,6,8-9,11,13,16,19-20H,1-2,4H2,(H,17,18)(H,14,21,23)/t6-,8-,9-,11-/m1/s1

> <INCHIKEY>
VKLFQTYNHLDMDP-PNHWDRBUSA-N

> <CAS_REGISTRY_NUMBER>
78173-95-2

> <REAXYS_REGISTRY_NUMBER>
4575275

> <CHEMIDPLUS>
78173-95-2

> <PUBMED_CITATION>
22817898; 7017599

$$$$