
 Adenosine-5'-(N-methoxy)carboxamide hydrate

 36 38  0  0  0  0  0  0  0  0999 V2000
    4.1887   -1.1825    0.1424 C   0  0  0  0  0
    3.8511   -0.0746    0.9731 O   0  0  0  0  0
    4.6952    1.0054    0.6202 N   0  0  0  0  0
    4.0542    2.0364   -0.0424 C   0  0  0  0  0
    2.9116    2.0001   -0.4947 O   0  0  0  0  0
    4.9795    3.2281   -0.2514 C   0  0  0  0  0
    4.2371    4.5091   -0.6241 C   0  0  0  0  0
    5.3153    5.5388   -0.3377 C   0  0  0  0  0
    5.9159    4.9716    0.9649 C   0  0  0  0  0
    5.7644    3.5262    0.9164 O   0  0  0  0  0
    7.3079    5.2962    1.1989 N   0  0  0  0  0
    8.3327    4.4215    1.4500 C   0  0  0  0  0
    9.4782    5.0415    1.6435 N   0  0  0  0  0
    9.1799    6.3799    1.5031 C   0  0  0  0  0
    7.8329    6.5589    1.2346 C   0  0  0  0  0
    7.1894    7.7211    1.0354 N   0  0  0  0  0
    8.0387    8.7635    1.1630 C   0  0  0  0  0
    9.3630    8.7402    1.4285 N   0  0  0  0  0
    9.9661    7.5401    1.5884 C   0  0  0  0  0
   11.3305    7.5158    1.8479 N   0  0  0  0  0
    6.2394    5.5347   -1.4341 O   0  0  0  0  0
    3.1216    4.7662    0.2338 O   0  0  0  0  0
    3.5136   -2.0094    0.3768 H   0  0  0  0  0
    5.2174   -1.5015    0.3396 H   0  0  0  0  0
    4.0715   -0.9224   -0.9148 H   0  0  0  0  0
    5.3619    1.2792    1.3386 H   0  0  0  0  0
    5.6838    2.9534   -1.0474 H   0  0  0  0  0
    3.8955    4.5055   -1.6641 H   0  0  0  0  0
    4.9220    6.5521   -0.2081 H   0  0  0  0  0
    5.3520    5.3157    1.8404 H   0  0  0  0  0
    8.1922    3.3482    1.4827 H   0  0  0  0  0
    7.6028    9.7510    1.0346 H   0  0  0  0  0
   11.6578    8.3864    2.2452 H   0  0  0  0  0
   11.6393    6.6545    2.2858 H   0  0  0  0  0
    6.8006    6.3286   -1.3345 H   0  0  0  0  0
    2.4516    4.0769    0.0343 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  7 22  1  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 21  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 30  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 33  1  0  0  0
 20 34  1  0  0  0
 21 35  1  0  0  0
 22 36  1  0  0  0
M  END

>  <Chemical Name>
Adenosine-5'-(N-methoxy)carboxamide hydrate

>  <PubChem CID>
3042985

>  <Formula>
C11H14N6O5

>  <Molecular Weight>
310.270000

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

>  <XlogP>
-1.000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C11H14N6O5/c1-21-16-10(20)7-5(18)6(19)11(22-7)17-3-15-4-8(12)13-2-14-9(4)17/h2-3,5-7,11,18-19H,1H3,(H,16,20)(H2,12,13,14)/t5-,6+,7-,11+/m0/s1

>  <InChI Key>
FCAHXBLMILKKQK-QMWPFBOUSA-N

