5789
  -OEChem-02210614302D

 31 32  0     1  0  0  0  0  0999 V2000
    5.4641    2.3725    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
    2.9230   -1.2153    0.0000 C   0  0  0  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    1.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.3725    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
    3.2321   -2.1664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7321   -0.6275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2321   -2.1664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8660    1.8725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.3725    0.0000 N   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
    2.6443   -2.9754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    3.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3725    0.0000 O   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
    5.7741    1.8355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    2.9094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5625    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
    4.2626   -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
    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
    4.8444   -2.0694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    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
    2.0277   -2.9106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  5  2  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
 10  4  1  6  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  1  0  0  0
  8 26  1  0  0  0  0
  9 12  1  6  0  0  0
  9 17  1  0  0  0  0
  9 27  1  0  0  0  0
 10 17  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5789

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4c8AAAAAAAAAAAAAAAAAAIAEAACAAAAAAAAAAAAAAHgAAAAAIEADhFAwAAAMGgAAGwANWAQKIAIAAUAAAAAAIAQAAEIFAAACBAAIPAEAOAAMiBwow8MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_NIST_INCHI>
InChI=1/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1/f/h11H

> <PUBCHEM_CACTVS_XLOGP>
-1.23

> <PUBCHEM_OPENEYE_MF>
C10H14N2O5

> <PUBCHEM_OPENEYE_MW>
242.229

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O

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

> <PUBCHEM_CACTVS_TPSA>
99.1

> <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>
3

> <PUBCHEM_SUBSTANCE_ID>
148579

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000050895

> <PUBCHEM_SUBSTANCE_SYNONYM>
1-(2-Deoxy-beta-D-erythro-pentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione
2'-Deoxythymidine
2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-beta-D-erythro-pentofuranosyl)-5-methyl-
35902-13-7
5-Methyl-2'-deoxyuridine
5-Methyldeoxyuridine
5-Methyldeoxyurindine
50-89-5
AI3-52267
CCRIS 1283
DThyd
Deoxythymidine
EINECS 200-070-4
NSC 21548
THYMIDINE
Thymidin
Thymine-2-deoxyriboside
Thymine-2-desoxyriboside
Thyminedeoxyriboside
Uridine, 2'-deoxy-5-methyl-
beta-D-Ribofuranoside, thymine-1 2-deoxy-
dT

> <PUBCHEM_GENERIC_REGISTRY_NAME>
35902-13-7
50-89-5

> <PUBCHEM_XREF_EXT_ID>
000050895

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000050895

> <PUBCHEM_CID_ASSOCIATIONS>
5789  1

> <PUBCHEM_BONDANNOTATIONS>
2  12  8
2  5  8
10  4  6
5  6  8
6  11  8
7  11  8
7  12  8
8  14  5
9  12  6

$$$$