13711
  -OEChem-04292400012D

 29 30  0     1  0  0  0  0  0999 V2000
    4.5134   -1.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166   -3.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7867   -3.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364    0.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044    0.2175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704    1.7175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044    3.2175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044   -2.3214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8954   -1.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2044   -2.3214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7044   -0.7825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7922   -3.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384    0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704    0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384    1.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044    2.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859   -2.8738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854   -0.8334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290   -1.6225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568   -0.5011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8168   -2.2244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2349   -3.4022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631   -3.7264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    0.4075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1511   -3.5275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    2.0275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674    3.5275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2413    3.5275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  8  2  1  1  0  0  0
  2 24  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  2  0  0  0  0
 11  5  1  6  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  2  0  0  0  0
  7 16  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  6  0  0  0
 10 21  1  0  0  0  0
 11 20  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13711

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
355

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCAAACBThgAYBAANABgCoACJmdACAAAEAAgAIAAAYABCBEAIAgAAOQAAHFgIDAACwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-2-pyrimidinone

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CKTSBUTUHBMZGZ-SHYZEUOFSA-N

> <PUBCHEM_XLOGP3>
-1.8

> <PUBCHEM_EXACT_MASS>
227.09060590

> <PUBCHEM_MOLECULAR_FORMULA>
C9H13N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
227.22

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

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

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
227.09060590

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
10  12  6
13  15  8
15  16  8
8  2  5
11  5  6
5  13  8
5  14  8
6  14  8
6  16  8

$$$$
