54430091
  -OEChem-05302104322D

 39 40  0     1  0  0  0  0  0999 V2000
    6.0819   -3.0822    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8909   -2.4945    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    8.4732   -3.1989    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298   -0.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -1.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    0.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031   -1.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529    1.5579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4787   -3.3035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6999   -1.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    4.5579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4677   -3.0944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778   -4.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3687   -2.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    1.5579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    3.0579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -0.9809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4118   -0.0299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7208   -0.9809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2208    0.5579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3086   -1.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    2.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    2.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    3.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    3.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -0.8840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148    0.5825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -0.8840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    0.8394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514   -2.0618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -2.3859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -2.3564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    1.7479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238    3.3679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    3.3679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6351   -1.2901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8322   -3.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762   -4.5579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  2  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
 17  5  1  1  0  0  0
  5 32  1  0  0  0  0
 18  6  1  1  0  0  0
  6 33  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  2  0  0  0  0
 10 37  1  0  0  0  0
 11 25  2  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 20 15  1  6  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 22  1  0  0  0  0
 16 25  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 21  1  6  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 23 24  2  0  0  0  0
 23 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54430091

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
681

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzPANAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCCAACBThgAYBAAPABxCIQCFWUICAAAAAAgAIAAAIAECDEAIAgAAOQAAPFyITAMDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphinothioyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphinothioyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphinothioyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-thiophosphoryl] dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14N2O11P2S/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(21-8)3-20-24(19,25)22-23(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,25)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-,24?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WGWMKGKALWLXOQ-DHIJFSLESA-N

> <PUBCHEM_XLOGP3>
-3

> <PUBCHEM_EXACT_MASS>
419.97935444

> <PUBCHEM_MOLECULAR_FORMULA>
C9H14N2O11P2S

> <PUBCHEM_MOLECULAR_WEIGHT>
420.23

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=S)(O)OP(=O)(O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
227

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.97935444

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
20  15  6
15  22  8
15  23  8
16  22  8
16  25  8
19  21  6
23  24  8
24  25  8
17  5  5
18  6  5

$$$$
