70540455
  -OEChem-05122413302D

 37 39  0     1  0  0  0  0  0999 V2000
    6.2619   -2.1288    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    3.3573    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026    0.4365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485   -0.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523    1.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    2.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918    4.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    3.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508    3.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.3241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.9335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405   -0.0662    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9422    0.9338    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9889   -0.3736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9917    1.2445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6844    2.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934    0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    0.6514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -0.8127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795    1.3425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2985    2.2813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071    2.8157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154   -0.4042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6886    2.1369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.4388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.4388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856    4.4388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177    2.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5 16  1  0  0  0  0
  5 32  1  0  0  0  0
  6 19  1  0  0  0  0
  7 36  1  0  0  0  0
  8 37  1  0  0  0  0
 17 10  1  6  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 21  2  0  0  0  0
 11 22  1  0  0  0  0
 12 20  2  0  0  0  0
 12 24  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  2  0  0  0  0
 14 23  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  6  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70540455

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
514

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAIAAgAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAwCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,5R)-5-(6-amino-8-iodo-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,5R)-5-(6-amino-8-iodo-9-purinyl)-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,5<I>R</I>)-5-(6-amino-8-iodopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R,5R)-5-(6-amino-8-iodopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,5R)-5-(6-azanyl-8-iodanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,5R)-5-(6-amino-8-iodo-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H13IN5O7P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,13,14)(H2,19,20,21)/t3-,5?,6?,9-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MGYLFAXJYZQVAG-VKJDSPIKSA-N

> <PUBCHEM_XLOGP3>
-2.8

> <PUBCHEM_EXACT_MASS>
472.95973

> <PUBCHEM_MOLECULAR_FORMULA>
C10H13IN5O7P

> <PUBCHEM_MOLECULAR_WEIGHT>
473.12

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

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

> <PUBCHEM_CACTVS_TPSA>
186

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.95973

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
17  10  6
10  20  8
10  21  8
11  21  8
11  22  8
12  20  8
12  24  8
13  23  8
13  24  8
18  19  6
20  22  8
22  23  8
15  4  3
16  5  3

$$$$