65058
  -OEChem-05302104182D

 30 32  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
    6.7523    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
    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
    5.9405    0.2342    0.0000 C   0  0  0  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
    6.0684   -0.3725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5572    0.2979    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
    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  9  1  0  0  0  0
  1 12  1  0  0  0  0
 10  2  1  1  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 17  2  0  0  0  0
  9  5  1  6  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 28  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  2  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  6  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65058

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
377

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEABgAAAHgAQCAAACBzhlgYFsBfMFgCoAQdxdACAgC0XEKABUIGoVECBWApAyCAeQIAPAALDAGCwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VGONTNSXDCQUGY-RRKCRQDMSA-N

> <PUBCHEM_XLOGP3>
-1.7

> <PUBCHEM_EXACT_MASS>
252.08585488

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
252.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC1N2C=NC3=C2NC=NC3=O)CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NC3=O)CO)O

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.08585488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
12  13  6
14  16  8
16  17  8
10  2  5
5  14  8
5  15  8
9  5  6
6  14  8
6  18  8
7  15  8
7  16  8
8  17  8
8  18  8

$$$$
