
 N6-Phenyladenosine

 42 45  0  0  0  0  0  0  0  0999 V2000
    3.0275    4.1106    0.1241 C   0  0  0  0  0
    4.1449    3.3024    0.3063 C   0  0  0  0  0
    4.0410    1.9153    0.1587 C   0  0  0  0  0
    2.8255    1.3053   -0.1702 C   0  0  0  0  0
    1.7112    2.1416   -0.3542 C   0  0  0  0  0
    1.8081    3.5297   -0.2084 C   0  0  0  0  0
    2.6628   -0.0789   -0.3289 N   0  0  0  0  0
    3.5510   -1.1602   -0.2354 C   0  0  0  0  0
    4.8801   -1.0104    0.0259 N   0  0  0  0  0
    5.6693   -2.1017    0.1014 C   0  0  0  0  0
    5.3196   -3.3937   -0.0472 N   0  0  0  0  0
    4.0104   -3.5009   -0.3161 C   0  0  0  0  0
    3.0822   -2.4784   -0.4166 C   0  0  0  0  0
    1.8239   -2.9869   -0.6786 N   0  0  0  0  0
    1.9967   -4.2918   -0.7514 C   0  0  0  0  0
    3.3032   -4.6462   -0.5498 N   0  0  0  0  0
    3.8670   -5.9759   -0.5518 C   0  0  0  0  0
    3.9855   -6.6253    0.8386 C   0  0  0  0  0
    3.9537   -8.0935    0.4460 C   0  0  0  0  0
    2.8570   -8.0738   -0.6301 C   0  0  0  0  0
    3.0576   -6.8520   -1.3808 O   0  0  0  0  0
    2.8467   -9.2617   -1.5870 C   0  0  0  0  0
    4.1103   -9.3952   -2.2385 O   0  0  0  0  0
    5.2468   -8.4483   -0.0480 O   0  0  0  0  0
    2.8628   -6.3575    1.6904 O   0  0  0  0  0
    3.1090    5.1878    0.2400 H   0  0  0  0  0
    5.1027    3.7444    0.5645 H   0  0  0  0  0
    4.9371    1.3240    0.3105 H   0  0  0  0  0
    0.7454    1.7154   -0.6159 H   0  0  0  0  0
    0.9309    4.1539   -0.3548 H   0  0  0  0  0
    1.7211   -0.3911   -0.5406 H   0  0  0  0  0
    6.7190   -1.9105    0.3088 H   0  0  0  0  0
    1.2191   -5.0204   -0.9455 H   0  0  0  0  0
    4.8481   -5.9243   -1.0408 H   0  0  0  0  0
    4.9027   -6.3277    1.3575 H   0  0  0  0  0
    3.6940   -8.7667    1.2687 H   0  0  0  0  0
    1.8693   -7.9909   -0.1596 H   0  0  0  0  0
    2.0859   -9.1325   -2.3636 H   0  0  0  0  0
    2.6451  -10.1915   -1.0470 H   0  0  0  0  0
    4.2036   -8.6010   -2.8017 H   0  0  0  0  0
    5.1301   -9.1438   -0.7317 H   0  0  0  0  0
    2.9931   -5.4700    2.0749 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 16 17  1  0  0  0
 17 21  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 18 19  1  0  0  0
 18 25  1  0  0  0
 18 35  1  0  0  0
 19 20  1  0  0  0
 19 24  1  0  0  0
 19 36  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 37  1  0  0  0
 22 23  1  0  0  0
 22 38  1  0  0  0
 22 39  1  0  0  0
 23 40  1  0  0  0
 24 41  1  0  0  0
 25 42  1  0  0  0
M  END

>  <Chemical Name>
N6-Phenyladenosine

>  <PubChem CID>
101430

>  <Formula>
C16H17N5O4

>  <Molecular Weight>
343.343000

>  <IUPAC Name>
(2R,3R,4S,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

>  <XlogP>
1.200

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC=C(C=C1)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)NC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

>  <InChI Std. ID>
InChI=1S/C16H17N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-24H,6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1

>  <InChI Key>
QVUUUSJUORLECR-XNIJJKJLSA-N

