18989
  -OEChem-05072417522D

 49 50  0     1  0  0  0  0  0999 V2000
    2.3090   -1.5733    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711    1.8718    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.8522    3.5944    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.0332    5.3170    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.0778    0.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644    2.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5847    2.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576    1.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399    4.4034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431    4.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6612    3.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265    6.2305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9468    5.7237    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1197    4.9102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -3.1121    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5411   -6.1121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -4.6121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -6.1121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -2.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -1.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -4.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -0.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901    0.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -2.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -4.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -5.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -4.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -5.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -6.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275   -1.2102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108   -0.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -4.0044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -4.6947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -2.7159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594    0.5953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761   -0.1974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775   -3.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588   -3.0249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7607   -2.2437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -3.4921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -6.7321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -5.8021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631   -6.6490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100   -6.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831   -5.5752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0862    1.9142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909    6.7321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 23  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  2  0  0  0  0
  5 24  1  0  0  0  0
  7 47  1  0  0  0  0
 10 48  1  0  0  0  0
 12 49  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 15 23  2  0  0  0  0
 16 27  2  0  0  0  0
 16 29  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  2  0  0  0  0
 18 27  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 21 26  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 41  1  0  0  0  0
 29 30  1  0  0  0  0
 30 44  1  0  0  0  0
 30 45  1  0  0  0  0
 30 46  1  0  0  0  0
M  CHG  2  13  -1  15   1
M  END
> <PUBCHEM_COMPOUND_CID>
18989

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
726

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzvANAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAAAB4AAAHgQQCCAADAjh3wavsZdMERikQxZnZICA8KlxCLgBWDQ4RBiAKIJgyUAEBAgsQAPISCKgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[[2-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-thiazol-3-iumyl]ethoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[[2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl] hydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
IWLROWZYZPNOFC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.3

> <PUBCHEM_EXACT_MASS>
504.00347498

> <PUBCHEM_MOLECULAR_FORMULA>
C12H19N4O10P3S

> <PUBCHEM_MOLECULAR_WEIGHT>
504.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)[O-]

> <PUBCHEM_CACTVS_TPSA>
247

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
504.00347498

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1  20  8
1  23  8
15  19  8
15  23  8
16  27  8
16  29  8
17  28  8
17  29  8
19  20  8
26  27  8
26  28  8

$$$$