Marvin  07301016432D          

 28 30  0  0  1  0            999 V2000
    8.6376   -2.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6376   -2.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9232   -3.3117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9230   -4.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6376   -4.5492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3520   -4.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3520   -3.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1366   -3.0568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6217   -3.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1366   -4.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3917   -5.1765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9066   -5.8437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3915   -6.5114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1761   -6.2564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8437   -6.7414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1763   -5.4314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8437   -4.9465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3115   -7.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5971   -8.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5971   -7.7085    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.5971   -6.8835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8827   -7.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1681   -8.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1681   -7.7085    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.1681   -6.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4537   -7.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1365   -7.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2086   -4.5492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 27  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 18 20  1  0  0  0  0
 20 19  2  0  0  0  0
 20 22  1  0  0  0  0
 20 21  1  0  0  0  0
 22 24  1  0  0  0  0
 24 23  2  0  0  0  0
 24 26  1  0  0  0  0
 24 25  1  0  0  0  0
 27 18  1  0  0  0  0
  4 28  2  0  0  0  0
M  END
> <ID>
CHEBI:10048

> <NAME>
XDP

> <DEFINITION>
A purine ribonucleoside 5'-diphosphate having xanthosine as the nucleobase.

> <STAR>
3

> <IUPAC_NAME>
xanthosine 5'-(trihydrogen diphosphate)

> <FORMULA>
C10H14N4O12P2

> <MASS>
444.18530

> <MONOISOTOPIC_MASS>
444.00835

> <CHARGE>
0

> <SMILES>
O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O

> <INCHI>
InChI=1S/C10H14N4O12P2/c15-5-3(1-24-28(22,23)26-27(19,20)21)25-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1

> <INCHIKEY>
YMOPVQQBWLGDOD-UUOKFMHZSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
7400006

$$$$