71297173
  -OEChem-04252417092D

 64 67  0     1  0  0  0  0  0999 V2000
    7.4535    3.6248    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.2500   -1.2678    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    8.4090   -2.5550    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.9696    1.4043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4590    3.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5468    1.6361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3280   -3.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0421   -0.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2402   -5.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4158   -5.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600   -2.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0881   -3.8421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -2.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4480    3.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3490    4.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5580    2.6303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2718   -1.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281   -1.0599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7180   -1.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0999   -3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3309    3.0679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595    3.7200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2437    4.6456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2232    6.0451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    5.8611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0522    2.6067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5522    1.7407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0741    2.3988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8831    0.9975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0910    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8280   -5.1022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5190   -4.1511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8280   -5.1022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4357    4.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370   -4.1511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3588    2.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5679   -3.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5215    4.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152    5.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1374    5.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6714    2.6392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8899    2.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953    2.1766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013    0.6073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4714   -0.0023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0047   -0.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2156   -5.0052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4220   -3.5388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5465   -5.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9112    2.1377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2340   -3.5388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1076    2.2936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9483   -3.8638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4816   -4.4561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4924   -6.4776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0324   -5.8464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2170   -3.2357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7002    4.2957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8506    4.9837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6384    6.0053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802   -2.0654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    6.4776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.4958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3244   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  2  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  2  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  2  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
 26  5  1  6  0  0  0
 27  6  1  6  0  0  0
  6 50  1  0  0  0  0
  7 32  1  0  0  0  0
  7 35  1  0  0  0  0
  8 30  1  0  0  0  0
 31  9  1  6  0  0  0
  9 55  1  0  0  0  0
 33 10  1  6  0  0  0
 10 56  1  0  0  0  0
 11 37  1  0  0  0  0
 35 12  1  6  0  0  0
 12 57  1  0  0  0  0
 14 58  1  0  0  0  0
 15 59  1  0  0  0  0
 17 61  1  0  0  0  0
 19 64  1  0  0  0  0
 28 21  1  1  0  0  0
 21 34  1  0  0  0  0
 21 36  1  0  0  0  0
 22 36  2  0  0  0  0
 22 38  1  0  0  0  0
 23 34  2  0  0  0  0
 23 40  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  2  0  0  0  0
 25 39  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 41  1  0  0  0  0
 27 29  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 29 30  1  1  0  0  0
 29 44  1  0  0  0  0
 30 45  1  0  0  0  0
 30 46  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 47  1  0  0  0  0
 32 37  1  1  0  0  0
 32 48  1  0  0  0  0
 33 35  1  0  0  0  0
 33 49  1  0  0  0  0
 34 38  1  0  0  0  0
 35 51  1  0  0  0  0
 36 52  1  0  0  0  0
 37 53  1  0  0  0  0
 37 54  1  0  0  0  0
 38 39  2  0  0  0  0
 40 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71297173

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1040

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
21

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzvgMAAAAAAAAAAAAAAAAAAWJEgAAsAAAAAAAAAFgB+AAAHgAQCCAACBzxlwcF+L9MFxCgQQZhZICAgC0REKABUCAoVBCTWAJAyEAeRAgPAALXACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5S)-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-3,4,5-trihydroxy-2-oxolanyl]methyl hydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5S)-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[(2R,3R,4R,5R)-5-adenin-9-yl-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5S)-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(36-38(25,26)27)9(22)6(34-14)2-33-40(30,31)37-39(28,29)32-1-5-8(21)10(23)15(24)35-5/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ICNHOLCERMYLRZ-ZQSHOCFMSA-N

> <PUBCHEM_XLOGP3>
-7.2

> <PUBCHEM_EXACT_MASS>
639.03800531

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24N5O17P3

> <PUBCHEM_MOLECULAR_WEIGHT>
639.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)OP(=O)(O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@H](O4)O)O)O)O)OP(=O)(O)O)N

> <PUBCHEM_CACTVS_TPSA>
338

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
639.03800531

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
33  10  6
35  12  6
28  21  5
21  34  8
21  36  8
22  36  8
22  38  8
23  34  8
23  40  8
24  39  8
24  40  8
29  30  5
32  37  5
34  38  8
38  39  8
26  5  6
27  6  6
31  9  6

$$$$