60825
  -OEChem-04252413402D

 26 27  0     1  0  0  0  0  0999 V2000
    2.3660   -1.8123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471   -3.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0570   -0.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.8123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9538   -2.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4184    0.0080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470   -0.3244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906   -1.1135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784   -1.7154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4678   -2.9681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3845   -2.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9115   -4.0365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.0365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.0365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 13  2  0  0  0  0
  8  5  1  1  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  2  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  1  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60825

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
331

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgQQCAAACADlwAaBAANABgioACJmdACAAAEAAhAIAAAYABCBEAAAAAAKAAAAFgIjAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-pyrimidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-amino-1-[(2<I>R</I>,5<I>S</I>)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one

> <PUBCHEM_IUPAC_NAME>
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanyl-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amino-1-[(2R,5S)-2-methylol-1,3-oxathiolan-5-yl]pyrimidin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JTEGQNOMFQHVDC-NKWVEPMBSA-N

> <PUBCHEM_XLOGP3>
-0.9

> <PUBCHEM_EXACT_MASS>
229.05211239

> <PUBCHEM_MOLECULAR_FORMULA>
C8H11N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
229.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(OC(S1)CO)N2C=CC(=NC2=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H](O[C@H](S1)CO)N2C=CC(=NC2=O)N

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
229.05211239

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  5
12  14  8
14  15  8
5  12  8
5  13  8
8  5  5
6  13  8
6  15  8

$$$$