1010
  -OEChem-05302104132D

 36 37  0     1  0  0  0  0  0999 V2000
    6.8909   -3.5032    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298   -1.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -0.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -2.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031   -2.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4787   -4.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6999   -2.9154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819   -4.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9019    3.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031    2.7925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    0.5492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208    2.0880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9809    0.8280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -1.0386    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7208   -1.9897    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2208   -0.4508    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7208   -1.9897    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3086   -2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    1.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118    1.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3086    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148   -0.4262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -1.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684   -0.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -1.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514   -3.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -3.3947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -3.3651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222    0.9454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4416    1.2428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    0.2215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953   -4.2474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2663   -3.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2663    4.3122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 18  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  9 22  1  0  0  0  0
  9 36  1  0  0  0  0
 10 22  2  0  0  0  0
 11 16  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 19  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1010

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
473

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzPAIAAAAAAAAAAAAAAAAAAWJAAAAAAAAAAAAAAAABgAAAHgAQCCAACBzhlgYFuBdMFxCoQQbxbIQAgC0XEKABUAGoWECDXApAiCAeQIAPAALTEGDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-amino-1-[3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]imidazole-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-amino-1-[3,4-dihydroxy-5-(phosphonooxymethyl)-2-oxolanyl]-4-imidazolecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-amino-1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
5-amino-1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-azanyl-1-[3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-amino-1-[3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]imidazole-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
XFVULMDJZXYMSG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-3.2

> <PUBCHEM_EXACT_MASS>
339.04676603

> <PUBCHEM_MOLECULAR_FORMULA>
C9H14N3O9P

> <PUBCHEM_MOLECULAR_WEIGHT>
339.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
198

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.04676603

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

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

$$$$
