85-31-4

6-THIOGUANOSINE(85-31-4) IR2

Molecular FormulaC10H13N5O4S

Molecular Weight299.31

InChIInChI=1S/C10H13N5O4S/c11-10-13-7-4(8(20)14-10)12-2-15(7)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,20)/t3-,5-,6-,9-/m1/s1

InChIKey OTDJAMXESTUWLO-UUOKFMHZSA-N

SmilesOC[C@H]1O[C@@H](N2C3=C(C(NC(=N3)N)=S)N=C2)[C@H](O)[C@@H]1O

Request For Quotation

6-THIOGUANOSINE(85-31-4) IR2
Mass

MS-NW-9050          
(-)-2-amino-6-mercaptopurine riboside
C10H13N5O4S         (Mass of molecular ion:    299)

   Source Temperature: 230 °C
   Sample Temperature: 220 °C
   Direct, 75 eV

      15.0       1.5
      17.0       4.9
      18.0      26.8
      19.0       2.6
      27.0       3.6
      28.0      12.0
      29.0       5.8
      30.0       1.1
      31.0       4.7
      32.0       2.9
      33.0       2.3
      34.0       6.9
      38.0       1.0
      39.0       2.1
      40.0       1.5
      41.0       2.9
      42.0       3.2
      43.0      15.7
      44.0       6.7
      45.0       5.1
      47.0       1.5
      53.0       4.8
      54.0       3.6
      55.0       5.5
      56.0       2.7
      57.0      18.4
      58.0       2.8
      59.0       1.3
      60.0       8.3
      61.0       3.7
      64.0       5.4
      65.0       1.3
      66.0       1.2
      68.0       6.9
      69.0       3.7
      70.0       3.0
      71.0       7.5
      72.0       3.0
      73.0      11.5
      74.0       1.8
      76.0       1.0
      80.0       2.3
      81.0       4.2
      82.0       1.9
      83.0       1.6
      84.0       1.1
      85.0       6.4
      86.0       3.4
      92.0       2.4
      96.0       1.3
      97.0       3.3
      98.0       6.4
      99.0       1.1
     107.0       5.9
     108.0       5.2
     109.0       8.8
     110.0       1.3
     112.0       2.7
     113.0       1.2
     114.0       1.5
     115.0       1.8
     123.0       1.0
     125.0      16.6
     126.0       4.2
     127.0       1.2
     128.0       1.3
     133.0       2.8
     134.0      17.3
     135.0       2.0
     139.0       7.2
     140.0       1.5
     150.0       4.8
     151.0       4.5
     152.0       1.3
     160.0       1.8
     166.0       1.5
     167.0     100.0
     168.0      10.9
     169.0       5.2
     192.0       1.1
     196.0       1.0
     210.0       1.1
     299.0       1.1

400 MHz in DMSO-d6

6-THIOGUANOSINE(85-31-4) IR2

¹H NMR	399.65 MHz
C₁₀ H₁₃ N₅ O₄ S	0.035 g : 0.5 ml DMSO-d₆
(-)-2-amino-6-mercaptopurine riboside

    Assign.     Shift(ppm)

      A            12.0
      B             8.164
      C             6.84
      D             5.715
      E             5.465
      F             5.177
      G             5.055
      J             4.412
      K             4.114
      L             3.902
      M             3.639
      N             3.553
     
     ASSIGNED BY H-H COSY

     Hz     ppm     Int.

   4793.46  11.995    338
   3262.74   8.164   1000
   2733.03   6.839    143
   2287.02   5.723    395
   2281.16   5.708    407
   2187.37   5.474    376
   2181.51   5.459    381
   2071.61   5.184    357
   2066.85   5.172    359
   2026.00   5.070    143
   2020.51   5.056    320
   2015.20   5.043    144
   1771.95   4.434     91
   1766.27   4.420    210
   1760.96   4.407    215
   1755.28   4.393     95
   1650.88   4.131     94
   1646.30   4.120    191
   1642.45   4.110    197
   1637.69   4.098     93
   1565.16   3.917     90
   1561.31   3.907    252
   1557.46   3.898    246
   1553.62   3.888     88
   1466.61   3.670     55
   1462.40   3.660     79
   1461.85   3.658     79
   1457.09   3.646     75
   1454.71   3.640    115
   1450.31   3.629    141
   1449.95   3.629    140
   1445.37   3.617     90
   1429.98   3.579     95
   1425.58   3.568    135
   1420.46   3.555    110
   1418.26   3.549     79
   1413.86   3.538     74
   1412.76   3.535     75
   1408.55   3.525     53

in DMSO-d6