68319976
  -OEChem-04242422282D

 55 59  0     1  0  0  0  0  0999 V2000
    9.8814    2.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3434    3.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6253    4.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6060    3.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088   -1.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749   -0.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    1.4443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192   -0.1652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069    1.6395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069   -1.3605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    0.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718   -4.3492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3434    3.2048    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9298    2.3948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9326    4.0128    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8832    3.7022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6932    4.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2028    0.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730    0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069   -0.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409   -1.8605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9409   -2.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749   -3.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671   -2.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -4.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -3.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749   -1.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -5.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -5.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0629    3.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3173    2.2988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3204    4.1109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4351    3.4197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0408    4.8019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2479    4.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0344    3.7440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0409    5.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8228    0.6395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409   -1.2405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1082    4.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530   -3.4431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5515   -2.7528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3439   -1.6705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    1.4495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333   -4.7633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392   -2.3487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -5.9614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -3.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -5.9614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.5584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -1.5505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 40  1  0  0  0  0
  3 15  1  0  0  0  0
  3 41  1  0  0  0  0
  4 17  1  0  0  0  0
  4 44  1  0  0  0  0
  5 29  1  0  0  0  0
  5 55  1  0  0  0  0
  6 29  2  0  0  0  0
 14  7  1  1  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 19  2  0  0  0  0
  8 20  1  0  0  0  0
  9 18  2  0  0  0  0
  9 25  1  0  0  0  0
 10 21  1  0  0  0  0
 22 10  1  6  0  0  0
 10 47  1  0  0  0  0
 11 21  1  0  0  0  0
 11 25  2  0  0  0  0
 12 24  1  0  0  0  0
 12 27  1  0  0  0  0
 12 49  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  1  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 29  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 25 48  1  0  0  0  0
 26 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 51  1  0  0  0  0
 31 33  1  0  0  0  0
 31 52  1  0  0  0  0
 32 33  2  0  0  0  0
 32 53  1  0  0  0  0
 33 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68319976

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
704

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWLEgAA8QAAAAAAAAFgB/gAAHgAQCAAADDzhnwY1+P/NlgCoAybzbACCgC0xEqAJ2aG4dJiLePLA2fGeZAhvkALbyCf8+OKOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-6-yl]amino]-3-(1H-indol-2-yl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-6-purinyl]amino]-3-(1H-indol-2-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-[[9-[(2<I>R</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(1<I>H</I>-indol-2-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2R)-2-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(1H-indol-2-yl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-[[9-[(2R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]-3-(1H-indol-2-yl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-[[9-[(2R,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]purin-6-yl]amino]-3-(1H-indol-2-yl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22N6O6/c28-7-14-16(29)17(30)20(33-14)27-9-24-15-18(22-8-23-19(15)27)26-13(21(31)32)6-11-5-10-3-1-2-4-12(10)25-11/h1-5,8-9,13-14,16-17,20,25,28-30H,6-7H2,(H,31,32)(H,22,23,26)/t13-,14-,16?,17?,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VUTCVHFOJSPYOL-PFWDGPTMSA-N

> <PUBCHEM_XLOGP3>
1.4

> <PUBCHEM_EXACT_MASS>
454.16008244

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22N6O6

> <PUBCHEM_MOLECULAR_WEIGHT>
454.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=C(N2)CC(C(=O)O)NC3=C4C(=NC=N3)N(C=N4)C5C(C(C(O5)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=C(N2)C[C@H](C(=O)O)NC3=C4C(=NC=N3)N(C=N4)[C@H]5C(C([C@H](O5)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
179

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
454.16008244

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
22  10  6
11  21  8
11  25  8
12  24  8
12  27  8
16  17  5
18  20  8
13  2  3
20  21  8
24  26  8
26  28  8
27  28  8
27  30  8
28  31  8
15  3  3
30  32  8
31  33  8
32  33  8
14  7  5
7  18  8
7  19  8
8  19  8
8  20  8
9  18  8
9  25  8

$$$$