71269743
  -OEChem-04262404242D

 62 63  0     1  0  0  0  0  0999 V2000
    5.1264    9.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5884    9.9956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8702   11.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510   10.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641    8.2333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641    6.6238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519    8.4286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858    6.9286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519    5.4286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884    9.9938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1776   10.8018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1748    9.1838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1281   10.4912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9381   11.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179    7.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4477    7.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179    6.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8671    1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1350    1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7331    1.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0519    6.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858    7.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079   10.5468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167   11.2395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    8.7446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6800   10.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2857   11.5910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4929   11.5090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793   10.5331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2858   12.2135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0677    7.4286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3532   11.0328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    8.2386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149    5.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    5.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
 16  2  1  6  0  0  0
  2 39  1  0  0  0  0
 17  3  1  6  0  0  0
  3 40  1  0  0  0  0
  4 20  1  0  0  0  0
  4 45  1  0  0  0  0
 24  5  1  6  0  0  0
  5 52  1  0  0  0  0
 25  6  1  6  0  0  0
  6 53  1  0  0  0  0
 26  7  1  6  0  0  0
  7 55  1  0  0  0  0
 27  8  1  1  0  0  0
  8 56  1  0  0  0  0
  9 30  1  0  0  0  0
  9 62  1  0  0  0  0
 18 10  1  1  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 22  2  0  0  0  0
 11 23  1  0  0  0  0
 12 21  2  0  0  0  0
 12 31  1  0  0  0  0
 13 28  1  0  0  0  0
 13 31  2  0  0  0  0
 14 29  1  0  0  0  0
 14 32  1  0  0  0  0
 14 54  1  0  0  0  0
 15 28  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  1  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 26 29  1  0  0  0  0
 26 44  1  0  0  0  0
 27 30  1  0  0  0  0
 27 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71269743

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
469

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vAAAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCAAACBzhlwYH8L/MFgCgAQZhZACAgC0REKABUKAoVBCDWAJAyEAeRAgPEALTACHwcAYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>)-6-(methylamino)hexane-1,2,3,4,5-pentol

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5R)-2-adenin-9-yl-5-methylol-tetrahydrofuran-3,4-diol;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H13N5O4.C7H17NO5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;1-8-2-4(10)6(12)7(13)5(11)3-9/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);4-13H,2-3H2,1H3/t4-,6-,7-,10-;4-,5+,6+,7+/m10/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BMTAYPULHCCOLA-HTDNVCFESA-N

> <PUBCHEM_EXACT_MASS>
462.20742656

> <PUBCHEM_MOLECULAR_FORMULA>
C17H30N6O9

> <PUBCHEM_MOLECULAR_WEIGHT>
462.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNCC(C(C(C(CO)O)O)O)O.C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N

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

> <PUBCHEM_CACTVS_TPSA>
253

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
462.20742656

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  10  5
10  21  8
10  22  8
11  22  8
11  23  8
12  21  8
12  31  8
13  28  8
13  31  8
19  20  5
16  2  6
21  23  8
23  28  8
17  3  6
24  5  6
25  6  6
26  7  6
27  8  5

$$$$