67842582
  -OEChem-05102418552D

 37 37  0     1  0  0  0  0  0999 V2000
    8.0705    3.7219    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377    4.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5345    6.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068    4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644    6.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9365    4.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0705    2.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2045    4.2219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467    5.8488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2558    4.8978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9467    5.8488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4467    4.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3590    6.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653    6.4013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    5.3362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344    5.7518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8943    4.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162    6.9296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880    7.2538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823    7.2243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676    5.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6676    3.9119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2045    4.8419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    3.9119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6074    2.4119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  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
  5 31  1  0  0  0  0
  6 19  2  0  0  0  0
  7 36  1  0  0  0  0
  8 37  1  0  0  0  0
 17  9  1  6  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 19  1  0  0  0  0
 10 21  2  0  0  0  0
 11 20  2  0  0  0  0
 11 21  1  0  0  0  0
 12 21  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  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 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67842582

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
398

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAIAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQiCAACBThgAYBAANABhAoAAABNAAAAAEAAAABAAAIAACDEAIAiAAOQAAHBgITAADwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3,5-triazin-2-one;aminophosphonous acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,3,5-triazin-2-one;aminophosphonous acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-amino-1-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;aminophosphonous acid

> <PUBCHEM_IUPAC_NAME>
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;aminophosphonous acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanyl-1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,3,5-triazin-2-one;azanylphosphonous acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-s-triazin-2-one;aminophosphonous acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H12N4O5.H4NO2P/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6;1-4(2)3/h2-6,13-15H,1H2,(H2,9,11,16);2-3H,1H2/t3-,4-,5-,6-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
BOBYZPYGGZCCPA-MVNLRXSJSA-N

> <PUBCHEM_EXACT_MASS>
325.07873486

> <PUBCHEM_MOLECULAR_FORMULA>
C8H16N5O7P

> <PUBCHEM_MOLECULAR_WEIGHT>
325.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N.NP(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N.NP(O)O

> <PUBCHEM_CACTVS_TPSA>
207

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.07873486

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  19  8
10  21  8
11  20  8
11  21  8
16  18  6
14  3  5
15  4  5
17  9  6
9  19  8
9  20  8

$$$$