69883673
  -OEChem-05102407362D

 57 58  0     1  0  0  0  0  0999 V2000
    7.0121    6.1371    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4775    4.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395    4.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2213    6.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021    5.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8221    6.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5985    5.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4257    6.9471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4931   10.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    3.1147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.5053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950    9.9963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395    4.8753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5287    5.6833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5259    4.0652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4792    5.3726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2892    5.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610   10.4963    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4030    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2610   11.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6271   10.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2610    9.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610   12.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590    5.4282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9678    6.1209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635    3.6261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0311    5.0902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6368    6.4724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    6.3905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304    5.4145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    7.0949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7861   11.7609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7861   10.9638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256   11.4713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2285   11.4713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7241    9.3203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710    9.0934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7980    9.9403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581   10.3063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950    9.3763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2980   11.9184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0710   12.7653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241   12.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3881    6.4703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3453    4.7611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0300   10.8063    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 18  1  0  0  0  0
  2 19  1  0  0  0  0
 16  3  1  6  0  0  0
  3 37  1  0  0  0  0
 17  4  1  6  0  0  0
  4 38  1  0  0  0  0
  5 20  1  0  0  0  0
  6 55  1  0  0  0  0
  7 56  1  0  0  0  0
  9 28  1  0  0  0  0
  9 57  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 27  1  0  0  0  0
 13 25  1  0  0  0  0
 13 27  2  0  0  0  0
 14 24  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 25  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  1  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 44  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69883673

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
537

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzvAIAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAADJzhlwYH8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPEALTACDwMAIIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-2-methyl-butan-1-ol;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-2-methyl-1-butanol;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-2-methylbutan-1-ol;[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
2-amino-2-methylbutan-1-ol;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate;2-azanyl-2-methyl-butan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate;2-amino-2-methyl-butan-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14N5O7P.C5H13NO/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;1-3-5(2,6)4-7/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);7H,3-4,6H2,1-2H3/t4-,6-,7-,10-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
ALKLOUIWIQQUEY-MCDZGGTQSA-N

> <PUBCHEM_EXACT_MASS>
450.16279884

> <PUBCHEM_MOLECULAR_FORMULA>
C15H27N6O8P

> <PUBCHEM_MOLECULAR_WEIGHT>
450.38

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

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

> <PUBCHEM_CACTVS_TPSA>
232

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
450.16279884

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  27  8
13  25  8
13  27  8
24  14  3
19  20  5
21  23  8
23  25  8
16  3  6
17  4  6

$$$$