637
  -OEChem-12200710412D

 29 30  0     1  0  0  0  0  0999 V2000
    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
    2.0000    0.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.2175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    3.2175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321   -2.3214    0.0000 C   0  0  3  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
    4.2321   -2.3214    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7321   -0.7825    0.0000 C   0  0  3  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
    4.5981    0.7175    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    1.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    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
    5.1350    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
    5.1350    2.0275    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 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  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
  5 11  1  0  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  0  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_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
637

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
355

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCAAACBThgAYBAANABgCoACJmdACAAAEAAgAIAAAYABCBEAIAgAAOQAAHFgIDAACwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
4-amino-1-[4-hydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]-2-pyrimidinone

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amino-1-(4-hydroxy-5-methylol-tetrahydrofuran-2-yl)pyrimidin-2-one

> <PUBCHEM_NIST_INCHI>
InChI=1/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)/f/h10H2

> <PUBCHEM_CACTVS_XLOGP>
-1.9

> <PUBCHEM_EXACT_MASS>
227.090606

> <PUBCHEM_MOLECULAR_FORMULA>
C9H13N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
227.21722

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

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

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
227.090606

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
24893793

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
Sigma-Aldrich

> <PUBCHEM_EXT_DATASOURCE_REGID>
D3897_SIGMA

> <PUBCHEM_SUBSTANCE_SYNONYM>
2&#8242;-Deoxycytidine
Cytosine deoxyriboside
D3897_SIGMA

> <PUBCHEM_XREF_EXT_ID>
D3897_SIGMA

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.sigmaaldrich.com

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.sigmaaldrich.com/catalog/search/ProductDetail/SIGMA/D3897

> <PUBCHEM_CID_ASSOCIATIONS>
637  1

> <PUBCHEM_BONDANNOTATIONS>
10  12  3
13  15  8
15  16  8
8  2  3
11  5  3
5  13  8
5  14  8
6  14  8
6  16  8

$$$$