68655209
  -OEChem-05082420162D

 34 35  0     1  0  0  0  0  0999 V2000
    6.8909   -3.2767    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298   -0.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -2.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -0.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031   -2.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    0.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4787   -4.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6999   -2.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819   -3.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    0.7757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    1.2757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    2.2757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    3.7757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -1.7632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4118   -0.8121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7208   -1.7632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2208   -0.2243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3086   -2.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -1.6662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734   -1.2505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -1.6662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    0.0572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514   -2.8440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -3.1682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -3.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238    2.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953   -4.0209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6351   -2.0723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7578    4.0857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6839    4.0857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
 14  3  1  1  0  0  0
  3 28  1  0  0  0  0
 15  4  1  1  0  0  0
  4 29  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  2  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
 10 11  1  0  0  0  0
 17 10  1  6  0  0  0
 10 19  1  0  0  0  0
 11 20  2  0  0  0  0
 12 19  1  0  0  0  0
 12 21  2  0  0  0  0
 13 21  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  6  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68655209

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
532

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzvAIAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAYCCAACBThgAYBAAJABxAoQBIhNIAQAAEAAAAWAAAYAACDEAIAgAAOQAAHHgITAADwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R)-5-(5-azanyl-3-oxidanylidene-1,2,4-triazin-2-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4R,5R)-5-(5-amino-3-keto-1,2,4-triazin-2-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H13N4O8P/c9-4-1-10-12(8(15)11-4)7-6(14)5(13)3(20-7)2-19-21(16,17)18/h1,3,5-7,13-14H,2H2,(H2,9,11,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XGRBKAMQTPFVLH-SHUUEZRQSA-N

> <PUBCHEM_XLOGP3_AA>
-4.2

> <PUBCHEM_EXACT_MASS>
324.04710038

> <PUBCHEM_MOLECULAR_FORMULA>
C8H13N4O8P

> <PUBCHEM_MOLECULAR_WEIGHT>
324.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
188

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
324.04710038

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
10  11  8
17  10  6
10  19  8
11  20  8
12  19  8
12  21  8
16  18  6
20  21  8
14  3  5
15  4  5

$$$$