70332318
  -OEChem-04262400202D

 61 63  0     1  0  0  0  0  0999 V2000
    5.3548    2.3658    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.9405   -0.6384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    1.6239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026   -0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    0.5397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0252    3.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6128    3.0363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0968    1.6954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.8963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.5057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917    0.6723    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9422    0.3616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4026   -0.1357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889   -0.9458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7523    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752    1.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7178    4.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    1.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0615    0.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    1.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4104    5.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6694    4.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7662    3.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    1.1099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    0.0792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    0.4172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -1.3849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    1.4614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    1.3794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    0.4035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.7010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6488    1.2102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7874    2.0760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9216    2.2147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5593   -0.0475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251   -0.1862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5638    0.6796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3910    2.2997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    2.4383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3866    1.5725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0228    2.8457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0004    5.2016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2199    5.6010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    4.8204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8600    3.7768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2594    4.5574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4788    4.9568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757    4.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1762    3.5615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568    3.1621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
 16  4  1  1  0  0  0
  4 38  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 23  1  0  0  0  0
  7 49  1  0  0  0  0
 17  9  1  1  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 21  2  0  0  0  0
 10 22  1  0  0  0  0
 11 20  2  0  0  0  0
 11 31  1  0  0  0  0
 12 27  1  0  0  0  0
 12 31  2  0  0  0  0
 13 27  1  0  0  0  0
 13 60  1  0  0  0  0
 13 61  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  1  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70332318

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
673

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAIAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAADFzhlwYH8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(tert-butoxymethyl)-4-hydroxy-tetrahydrofuran-3-yl] tert-butyl hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[(2-methylpropan-2-yl)oxymethyl]-3-oxolanyl] tert-butyl hydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,4<I>S</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-yl] <I>tert</I>-butyl hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-yl] tert-butyl hydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxidanyl-oxolan-3-yl] tert-butyl hydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,4S,5R)-5-adenin-9-yl-2-(tert-butoxymethyl)-4-hydroxy-tetrahydrofuran-3-yl] tert-butyl hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H30N5O7P/c1-17(2,3)27-7-10-13(29-31(25,26)30-18(4,5)6)12(24)16(28-10)23-9-22-11-14(19)20-8-21-15(11)23/h8-10,12-13,16,24H,7H2,1-6H3,(H,25,26)(H2,19,20,21)/t10-,12+,13?,16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DMGYVTXJKZKFNL-QEFZCKDJSA-N

> <PUBCHEM_XLOGP3>
-0.5

> <PUBCHEM_EXACT_MASS>
459.18828531

> <PUBCHEM_MOLECULAR_FORMULA>
C18H30N5O7P

> <PUBCHEM_MOLECULAR_WEIGHT>
459.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)OC(C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)OC[C@@H]1C([C@@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)OC(C)(C)C

> <PUBCHEM_CACTVS_TPSA>
164

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
459.18828531

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  21  8
10  22  8
11  20  8
11  31  8
12  27  8
12  31  8
15  18  5
20  22  8
22  27  8
14  3  3
16  4  5
17  9  5
9  20  8
9  21  8

$$$$