24405
  -OEChem-05302104172D

 45 47  0     1  0  0  0  0  0999 V2000
    7.6726    2.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1346    2.6746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4164    4.4324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3972    3.3482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.9123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.6972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1346    2.6728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7210    1.8628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7238    3.4808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6743    3.1702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4843    3.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    0.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541    3.2257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1085    1.7669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1116    3.5789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2262    2.8877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8319    4.2700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0391    4.1880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    3.2120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8321    4.8924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6139    0.1075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8994    3.7118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.9175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.8098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.5001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.8924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -4.8924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.8555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.9294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
 10  2  1  6  0  0  0
  2 31  1  0  0  0  0
 12  3  1  6  0  0  0
  3 32  1  0  0  0  0
  4 14  1  0  0  0  0
  4 34  1  0  0  0  0
 11  5  1  1  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 36  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  1  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24405

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
461

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCAAADBzhlwYH8L/MFgCgAyZjZACAgC0REKABWKAoVBCDWAJAyUAeRAgPEALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)-9-purinyl]oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5R)-2-[6-(3-methylbut-2-enylamino)purin-9-yl]-5-methylol-tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
USVMJSALORZVDV-SDBHATRESA-N

> <PUBCHEM_XLOGP3>
1.1

> <PUBCHEM_EXACT_MASS>
335.15935417

> <PUBCHEM_MOLECULAR_FORMULA>
C15H21N5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
335.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.15935417

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
13  14  5
15  17  8
17  18  8
10  2  6
12  3  6
11  5  5
5  15  8
5  16  8
6  16  8
6  17  8
7  15  8
7  19  8
9  18  8
9  19  8

$$$$
