6021
  -OEChem-05302104152D

 31 33  0     1  0  0  0  0  0999 V2000
    4.4026    0.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485   -0.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523    1.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548    3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.0237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.6332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405    0.2342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889   -0.0732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9422    1.2342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9917    1.5449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6844    2.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -0.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934    0.5147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8463    1.8467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795    1.6429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035    2.9857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364    2.2063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154   -0.1038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.8284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182    1.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1642    3.8284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0184    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 26  1  0  0  0  0
 12  3  1  1  0  0  0
  3 28  1  0  0  0  0
  4 14  1  0  0  0  0
  4 30  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 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 29  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  6  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  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
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6021

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
405

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEABgAAAHgAQCAAACBzhlgYFsBfMFgCoAQdxdACAgC0XEKABUIGoVECDWApAyCAeQIAPAALTAGDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purin-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-3H-purin-6-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
9-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3<I>H</I>-purin-6-one

> <PUBCHEM_IUPAC_NAME>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-3H-purin-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-3H-purin-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UGQMRVRMYYASKQ-KQYNXXCUSA-N

> <PUBCHEM_XLOGP3>
-2.1

> <PUBCHEM_EXACT_MASS>
268.08076950

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
268.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
268.08076950

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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
17  18  8
10  2  5
12  3  5
11  6  6
6  15  8
6  16  8
7  15  8
7  19  8
8  16  8
8  17  8
9  18  8
9  19  8

$$$$
