445068
  -OEChem-05112407442D

 68 72  0     1  0  0  0  0  0999 V2000
    8.5767   -6.9500    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    6.7950   -5.9395    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    5.0745   -0.8846    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.9348   -2.3879    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.0294    2.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592    1.9043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394    3.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5651   -3.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0784    0.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988   -2.8912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0707   -1.8846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7123    2.9389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745   -0.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0745   -0.8884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0735   -6.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4381   -1.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4314   -3.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3150    3.9624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3251   -5.9154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3251   -3.9154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0851   -3.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9000    4.6608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9912   -5.4362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0877    6.3826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   -3.8912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114    2.2096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7241    3.1595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2181    1.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7241    3.1556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2143    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4591   -5.4154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4591   -4.4154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6591   -4.3946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5651   -5.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6591   -5.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1911   -4.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1911   -5.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9117    4.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3091    3.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7950   -3.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5026    5.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0851   -5.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4968    5.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9912   -4.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747    2.6497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1113    3.0649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695    1.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3360    3.0563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    0.7288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.0370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4656   -6.2654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4656   -3.5654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6627   -3.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5226    3.9083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3251   -6.5354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3251   -3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2954    4.9447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1848   -3.7812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807   -4.4730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0779   -3.2608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527    6.2516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625   -1.4165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8377    6.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7040    6.3154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3934   -4.1992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8529   -3.2712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0581   -1.5262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  2  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
 26  6  1  1  0  0  0
  6 54  1  0  0  0  0
 27  7  1  1  0  0  0
  7 55  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 30  1  0  0  0  0
 10 40  1  0  0  0  0
 12 39  2  0  0  0  0
 13 63  1  0  0  0  0
 15 42  2  0  0  0  0
 16 68  1  0  0  0  0
 29 18  1  6  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 31  1  0  0  0  0
 19 37  1  0  0  0  0
 19 56  1  0  0  0  0
 20 32  1  0  0  0  0
 20 36  1  0  0  0  0
 20 57  1  0  0  0  0
 21 36  1  0  0  0  0
 21 44  1  0  0  0  0
 21 61  1  0  0  0  0
 22 39  1  0  0  0  0
 22 43  2  0  0  0  0
 23 42  1  0  0  0  0
 23 44  2  0  0  0  0
 24 43  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 44  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 45  1  0  0  0  0
 27 29  1  0  0  0  0
 27 46  1  0  0  0  0
 28 30  1  6  0  0  0
 28 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 32  1  0  0  0  0
 31 34  1  0  0  0  0
 31 51  1  6  0  0  0
 32 52  1  6  0  0  0
 33 35  1  0  0  0  0
 33 40  1  1  0  0  0
 33 53  1  0  0  0  0
 34 35  2  0  0  0  0
 36 37  2  0  0  0  0
 37 42  1  0  0  0  0
 38 41  2  0  0  0  0
 38 58  1  0  0  0  0
 40 59  1  0  0  0  0
 40 60  1  0  0  0  0
 41 43  1  0  0  0  0
 41 62  1  0  0  0  0
M  CHG  2   1  -1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
445068

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1510

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7/ANgAAAAAAAAAAAAAAAAASAAAAAgQIEAAAAAAACAAAAAHgQQCCAACDzhwAYBAAPABxCoQCd2dICAAAEgAgAJCICYAFmDVAIAoCAfUAAPVgKbIELwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5aR,8R,9aR)-2-amino-8-[[[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-oxo-1,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate

> <PUBCHEM_IUPAC_CAS_NAME>
(5aR,8R,9aR)-2-amino-8-[[[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-oxo-1,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>a</I><I>R</I>,8<I>R</I>,9<I>a</I><I>R</I>)-2-amino-8-[[[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-oxo-1,5,5<I>a</I>,8,9<I>a</I>,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate

> <PUBCHEM_IUPAC_NAME>
(5aR,8R,9aR)-2-amino-8-[[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-oxo-1,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5aR,8R,9aR)-2-azanyl-8-[[[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-oxidanylidene-1,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5aR,8R,9aR)-2-amino-8-[[[[(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-keto-1,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H26N8O13P2S2/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14/h1-2,5-6,8,10-11,16-17,23,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30)/p-2/t5-,6-,8+,10-,11-,16-,17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WKSPNQYEWZEMMI-FEFZDOOUSA-L

> <PUBCHEM_XLOGP3_AA>
-6.1

> <PUBCHEM_EXACT_MASS>
698.03794919

> <PUBCHEM_MOLECULAR_FORMULA>
C19H24N8O13P2S2-2

> <PUBCHEM_MOLECULAR_WEIGHT>
698.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(=C(C4C(O3)NC5=C(N4)C(=O)N=C(N5)N)[S-])[S-])O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3C(=C([C@H]4[C@@H](O3)NC5=C(N4)C(=O)N=C(N5)N)[S-])[S-])O)O

> <PUBCHEM_CACTVS_TPSA>
313

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
698.03794919

> <PUBCHEM_TOTAL_CHARGE>
-2

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
29  18  6
18  38  8
18  39  8
21  36  8
21  44  8
22  39  8
22  43  8
23  42  8
23  44  8
28  30  6
31  51  6
32  52  6
33  40  5
36  37  8
37  42  8
38  41  8
41  43  8
26  6  5
27  7  5

$$$$