Ketcher 02251612282D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
   11.3185   -5.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3185   -4.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1846   -5.8159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0507   -5.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0507   -4.3160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1846   -3.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1846   -6.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3757   -7.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9937   -7.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6846   -8.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6846   -8.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9167   -5.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1309   -8.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0969   -9.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1846   -2.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4525   -3.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2723   -9.1637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7205   -2.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8545   -2.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9884   -2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9884   -3.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8545   -4.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7205   -3.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5865   -4.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8545   -1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9884   -0.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1223   -4.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8545   -5.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1223   -2.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  2 16  1  0     0  0
  3  1  1  0     0  0
  7  3  1  1     0  0
  3  4  1  0     0  0
  4 12  2  0     0  0
  4  5  1  0     0  0
  2  6  1  0     0  0
  5  6  1  0     0  0
  6 15  2  0     0  0
  7  8  1  0     0  0
  7  9  1  0     0  0
  8 10  1  0     0  0
  9 11  1  0     0  0
 10 14  1  1     0  0
 10 11  1  0     0  0
 11 17  1  6     0  0
 14 13  1  0     0  0
 16 24  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 18 23  1  0     0  0
 23 24  1  1     0  0
 19 25  1  1     0  0
 25 26  1  0     0  0
 21 27  1  1     0  0
 22 28  1  6     0  0
 20 29  1  6     0  0
M  END
> <ID>
CHEBI:111513

> <NAME>
(beta-D-glucopyranosyloxymethyl)deoxyuridine

> <DEFINITION>
A pyrimidine 2'-deoxyribonucleoside having β-D-glucopyranosyloxymethyluracil (base J) as the nucleobase.

> <STAR>
3

> <SYNONYM>
dJ; beta-Ghmu; beta-D-glucosyl-HOMedU; alpha-(beta-D-Glucopyranosyloxy)thymidine; 5-(beta-D-glucopyranosyloxymethyl)-2'-deoxyuridine; 5-((Glucopyranosyloxy)methyl)uridine; (beta-D-glucosyloxymethyl)deoxyuridine

> <IUPAC_NAME>
2'-deoxy-5-[(beta-D-glucopyranosyloxy)methyl]uridine

> <FORMULA>
C16H24N2O11

> <MASS>
420.369

> <MONOISOTOPIC_MASS>
420.13801

> <CHARGE>
0

> <SMILES>
C1=C(CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(NC(N1[C@@H]3O[C@H](CO)[C@H](C3)O)=O)=O

> <INCHI>
InChI=1S/C16H24N2O11/c19-3-8-7(21)1-10(28-8)18-2-6(14(25)17-16(18)26)5-27-15-13(24)12(23)11(22)9(4-20)29-15/h2,7-13,15,19-24H,1,3-5H2,(H,17,25,26)/t7-,8+,9+,10+,11+,12-,13+,15+/m0/s1

> <INCHIKEY>
LHASLBSEALHFGO-URARBOGNSA-N

> <CAS_REGISTRY_NUMBER>
53910-96-6

> <REAXYS_REGISTRY_NUMBER>
6830477

> <CHEMIDPLUS>
53910-96-6

> <PUBMED_CITATION>
18729733; 19136460

$$$$