447145
  -OEChem-05302104242D

 49 51  0     1  0  0  0  0  0999 V2000
   11.6102    3.7446    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.0755    1.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5376    2.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8194    4.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8001    3.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4202    4.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1966    2.9346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0238    4.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8133    0.7223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8133   -0.8872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5376    2.4828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1268    3.2908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1240    1.6728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0773    2.9802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8873    3.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3969   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2570    3.0357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5659    3.7285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5616    1.2336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6292    2.6977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2349    4.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4420    3.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2285    3.0220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2350    4.7024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0169   -0.0825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.3925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.6075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.6075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9862    4.0778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9434    2.3686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.7024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
 18  3  1  6  0  0  0
  3 38  1  0  0  0  0
 19  4  1  6  0  0  0
  4 39  1  0  0  0  0
  5 22  1  0  0  0  0
  6 46  1  0  0  0  0
  7 47  1  0  0  0  0
  9 30  1  0  0  0  0
  9 48  1  0  0  0  0
 10 30  2  0  0  0  0
 11 31  1  0  0  0  0
 11 49  1  0  0  0  0
 12 31  2  0  0  0  0
 20 13  1  1  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 24  2  0  0  0  0
 14 25  1  0  0  0  0
 15 23  2  0  0  0  0
 15 28  1  0  0  0  0
 16 26  1  0  0  0  0
 27 16  1  6  0  0  0
 16 41  1  0  0  0  0
 17 26  1  0  0  0  0
 17 28  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  1  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 29 31  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
447145

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
725

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzvAIAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAACDzhlwYF+L/MFxCoQQbxbICAgC0REKABUKGoVBCDWBpAyGAeRAgPEALTACDzMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]purin-6-yl]amino]butanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)-2-oxolanyl]-6-purinyl]amino]butanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[9-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[9-[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]purin-6-yl]amino]succinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OFBHPPMPBOJXRT-VWJPMABRSA-N

> <PUBCHEM_XLOGP3>
-3.2

> <PUBCHEM_EXACT_MASS>
463.07404340

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18N5O11P

> <PUBCHEM_MOLECULAR_WEIGHT>
463.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)NC(CC(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N[C@@H](CC(=O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
247

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
463.07404340

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  13  5
13  23  8
13  24  8
14  24  8
14  25  8
15  23  8
15  28  8
27  16  6
17  26  8
17  28  8
21  22  5
23  25  8
25  26  8
18  3  6
19  4  6

$$$$
