445408
  -OEChem-05302104232D

 32 33  0     1  0  0  0  0  0999 V2000
    5.0298   -1.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -0.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -2.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031   -2.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529    0.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    3.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    0.4571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    1.9571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -1.1307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7208   -2.0817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2208   -0.5429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7208   -2.0817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3086   -2.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    1.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734   -1.5691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -1.9847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684   -0.2614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -1.9847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514   -3.1625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -3.4867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -3.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    0.6471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238    2.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6676   -3.2878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    2.9941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518    2.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788    1.9202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  9  2  1  1  0  0  0
  2 25  1  0  0  0  0
 10  3  1  1  0  0  0
  3 26  1  0  0  0  0
  4 13  1  0  0  0  0
  4 29  1  0  0  0  0
  5 15  2  0  0  0  0
  6 17  2  0  0  0  0
 11  7  1  6  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  6  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
445408

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
409

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCAAADBThgAYDAAPABgCIAgFWUACAAAAAAAAAAAEIAECDEAIAgQAOQAAPByITAMDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
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]-5-methylpyrimidine-2,4-dione

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DWRXFEITVBNRMK-JXOAFFINSA-N

> <PUBCHEM_XLOGP3>
-1.6

> <PUBCHEM_EXACT_MASS>
258.08518617

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
258.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
258.08518617

> <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>
12  13  6
14  16  8
16  17  8
9  2  5
10  3  5
11  7  6
7  14  8
7  15  8
8  15  8
8  17  8

$$$$
