
 5'-N-methylcarboxamidoadenosine

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.0245    0.3881    0.0543 C   0  0  0  0  0
    2.4296    0.6407   -0.1402 N   0  0  0  0  0
    3.0896    1.6059    0.5917 C   0  0  0  0  0
    2.5325    2.3537    1.3926 O   0  0  0  0  0
    4.5800    1.7035    0.2654 C   0  0  0  0  0
    5.3368    2.6161    1.2317 C   0  0  0  0  0
    6.7590    2.1571    0.9781 C   0  0  0  0  0
    6.5454    0.6318    0.8974 C   0  0  0  0  0
    5.2441    0.4260    0.2784 O   0  0  0  0  0
    7.5334   -0.1564    0.1896 N   0  0  0  0  0
    7.3166   -1.4052   -0.3401 C   0  0  0  0  0
    8.4103   -1.9255   -0.8555 N   0  0  0  0  0
    9.3840   -0.9732   -0.6449 C   0  0  0  0  0
    8.8634    0.1253    0.0222 C   0  0  0  0  0
    9.5292    1.2310    0.4016 N   0  0  0  0  0
   10.8350    1.1466    0.0670 C   0  0  0  0  0
   11.4726    0.1460   -0.5748 N   0  0  0  0  0
   10.7526   -0.9319   -0.9603 C   0  0  0  0  0
   11.4118   -1.9546   -1.6299 N   0  0  0  0  0
    7.1992    2.7457   -0.2532 O   0  0  0  0  0
    5.0201    2.3628    2.6051 O   0  0  0  0  0
    0.6676   -0.2429   -0.7615 H   0  0  0  0  0
    0.4758    1.3327    0.0640 H   0  0  0  0  0
    0.8865   -0.1219    1.0105 H   0  0  0  0  0
    3.0024   -0.0719   -0.5811 H   0  0  0  0  0
    4.6612    2.0912   -0.7588 H   0  0  0  0  0
    5.1686    3.6762    1.0176 H   0  0  0  0  0
    7.4524    2.4375    1.7783 H   0  0  0  0  0
    6.4814    0.2052    1.9063 H   0  0  0  0  0
    6.3444   -1.8827   -0.3175 H   0  0  0  0  0
   11.4544    1.9944    0.3478 H   0  0  0  0  0
   12.4070   -1.9494   -1.4494 H   0  0  0  0  0
   10.9282   -2.8445   -1.5796 H   0  0  0  0  0
    8.1562    2.5435   -0.3196 H   0  0  0  0  0
    4.0721    2.5965    2.7154 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6 21  1  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  7 20  1  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 29  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 30  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 31  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 32  1  0  0  0
 19 33  1  0  0  0
 20 34  1  0  0  0
 21 35  1  0  0  0
M  END

>  <Chemical Name>
5'-N-methylcarboxamidoadenosine

>  <PubChem CID>
98567

>  <Formula>
C11H14N6O4

>  <Molecular Weight>
294.271000

>  <IUPAC Name>
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-methyloxolane-2-carboxamide

>  <XlogP>
-1.100

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O

>  <Isomeric SMILES>
CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O

>  <InChI Std. ID>
InChI=1S/C11H14N6O4/c1-13-10(20)7-5(18)6(19)11(21-7)17-3-16-4-8(12)14-2-15-9(4)17/h2-3,5-7,11,18-19H,1H3,(H,13,20)(H2,12,14,15)/t5-,6+,7-,11+/m0/s1

>  <InChI Key>
PLYRYAHDNXANEG-QMWPFBOUSA-N

