17513
  -OEChem-05302104172D

 32 33  0     1  0  0  0  0  0999 V2000
    5.0298   -1.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -1.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -3.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031   -3.1677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031    2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    0.0756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208    1.6145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9809    0.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9019    3.3370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -1.5122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2208   -0.9244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7208   -2.4632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7208   -2.4632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3086   -3.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    0.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118    0.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208    1.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3086    2.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148   -0.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684   -0.6429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -2.3662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -2.3662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514   -3.5440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -3.8682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -3.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222    0.4718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6676   -3.6693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4416    0.7693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -0.2521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2663    3.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2853    3.4018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
 10  2  1  1  0  0  0
  2 25  1  0  0  0  0
 12  3  1  1  0  0  0
  3 26  1  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 18  2  0  0  0  0
 11  6  1  6  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  1  0  0  0  0
  8 15  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 18  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  6  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17513

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
330

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAAWJAAAAAAAAAAAAAAAABgAAAHgAQCAAACBzhlgYFsBdMFgCoAQdxdACAgC0XEKABUAGoVECDWApAyCAeQIAPAALTAGDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]imidazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-4-imidazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-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]imidazole-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-azanyl-1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]imidazole-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]imidazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RTRQQBHATOEIAF-UUOKFMHZSA-N

> <PUBCHEM_XLOGP3_AA>
-2.2

> <PUBCHEM_EXACT_MASS>
258.09641956

> <PUBCHEM_MOLECULAR_FORMULA>
C9H14N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
258.23

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

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

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
258.09641956

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
13  14  6
15  17  8
10  2  5
12  3  5
11  6  6
6  15  8
6  16  8
7  16  8
7  17  8

$$$$
