59226643
  -OEChem-04262417292D

 47 48  0     1  0  0  0  0  0999 V2000
    6.8909   -2.1862    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    8.4732   -2.8907    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.0298    0.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -1.4817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    0.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031   -1.3772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529    1.8661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4787   -2.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6999   -1.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819   -2.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    4.8661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4677   -2.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778   -3.8852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3687   -1.8962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    1.8661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6378   -4.2997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -0.6727    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4118    0.2783    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7208   -0.6727    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2208    0.8661    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3086   -1.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    2.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    2.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    3.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0555   -3.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0501   -3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -0.5757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148    0.8907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -0.5757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    1.1476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514   -1.7535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -2.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -2.0482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    2.0561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238    3.6761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    3.6761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6351   -0.9819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4983   -3.8670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2264   -4.1912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6073   -3.2189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792   -2.8947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762   -4.2497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2544   -4.2349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3857   -4.8661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  1  0  0  0  0
  4 35  1  0  0  0  0
  5 19  1  0  0  0  0
  5 36  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  2  0  0  0  0
  9 40  1  0  0  0  0
 11 26  2  0  0  0  0
 12 27  1  0  0  0  0
 13 45  1  0  0  0  0
 15 21  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 23  1  0  0  0  0
 16 26  1  0  0  0  0
 16 38  1  0  0  0  0
 17 28  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 24 25  2  0  0  0  0
 24 37  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 27 28  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59226643

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
732

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzPAMAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCCAACBThgAYBAAPABxCIQCFWUICAAAAAAgAIAIAIAECDEAIAgAAOQAAPFyITAMDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-aminoethoxy(hydroxy)phosphoryl] [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[2-aminoethoxy(hydroxy)phosphoryl] [5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methyl hydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-aminoethoxy(hydroxy)phosphoryl] [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[2-aminoethoxy(hydroxy)phosphoryl] [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-azanylethoxy(oxidanyl)phosphoryl] [5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-aminoethoxy(hydroxy)phosphoryl] [5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H19N3O12P2/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)14-3-1-7(15)13-11(14)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H,13,15,18)

> <PUBCHEM_IUPAC_INCHIKEY>
KREHNVLVKUNGJT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-7.4

> <PUBCHEM_EXACT_MASS>
447.04439705

> <PUBCHEM_MOLECULAR_FORMULA>
C11H19N3O12P2

> <PUBCHEM_MOLECULAR_WEIGHT>
447.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCCN)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCCN)O)O

> <PUBCHEM_CACTVS_TPSA>
227

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
447.04439705

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
21  15  3
15  23  8
15  24  8
16  23  8
16  26  8
20  22  3
24  25  8
25  26  8
18  4  3
19  5  3

$$$$