65050
  -OEChem-04262416352D

 29 30  0     1  0  0  0  0  0999 V2000
    2.0000    2.2175    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -1.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443   -3.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144   -3.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -2.3214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9230   -1.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2320   -2.3214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8198   -3.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135   -2.8738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -0.8334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -1.6225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845   -0.5011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444   -2.2244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2626   -3.4022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907   -3.7264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277   -3.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.4075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1788   -3.5275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.5275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.5275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  9  3  1  1  0  0  0
  3 25  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  2  0  0  0  0
 11  6  1  6  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 17  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  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
 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 26  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65050

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
398

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAgAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAwCAAACBTjgAYBAANABgCoAAJmdACAAAEAAAAAAAAIABCBEAIAgAAOQAAHBgIDAACwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12IN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WEVJJMPVVFNAHZ-RRKCRQDMSA-N

> <PUBCHEM_XLOGP3>
-0.7

> <PUBCHEM_EXACT_MASS>
352.98725

> <PUBCHEM_MOLECULAR_FORMULA>
C9H12IN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
353.11

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

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

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.98725

> <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  6
14  16  8
16  17  8
9  3  5
11  6  6
6  14  8
6  15  8
7  15  8
7  17  8

$$$$