6918942
  -OEChem-04272400132D

 28 29  0     1  0  0  0  0  0999 V2000
    2.0000    2.3725    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -1.2153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443   -2.9754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144   -2.8709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -2.1664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320   -0.6275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9230   -1.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -2.1664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8198   -2.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135   -2.7188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845   -0.3461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -0.6784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -1.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444   -2.0694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2626   -3.2472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907   -3.5714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277   -2.9106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.5625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1788   -3.3725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  9  3  1  6  0  0  0
  3 25  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  2  0  0  0  0
  6 17  2  0  0  0  0
 10  7  1  1  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  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 13  1  1  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6918942

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
386

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAEAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgBQCAABiBThgAYBAAPABgCIAAFWUACAAAAAAAAAAAAIAEChEAIAgAAOQAAPByIDAMCwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
5-bromo-1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-bromo-1-[(2<I>S</I>,4<I>R</I>,5<I>S</I>)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_NAME>
5-bromo-1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WOVKYSAHUYNSMH-VQVTYTSYSA-N

> <PUBCHEM_XLOGP3>
-0.3

> <PUBCHEM_EXACT_MASS>
305.98513

> <PUBCHEM_MOLECULAR_FORMULA>
C9H11BrN2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
307.10

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC1N2C=C(C(=O)NC2=O)Br)CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@@H](O[C@@H]1N2C=C(C(=O)NC2=O)Br)CO)O

> <PUBCHEM_CACTVS_TPSA>
99.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
305.98513

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  5
15  16  8
16  17  8
9  3  6
10  7  5
7  14  8
7  15  8
8  14  8
8  17  8

$$$$