6132
  -OEChem-04260609162D

 40 41  0     1  0  0  0  0  0999 V2000
    6.8909   -2.6495    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    8.4732   -3.3539    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.4787   -3.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031   -1.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6999   -2.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4677   -3.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778   -4.3485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607    0.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -1.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298   -0.1849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819   -3.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3687   -2.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    1.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    4.4029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    1.4029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    2.9029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3086   -1.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    0.4029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7208   -1.1359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4118   -0.1849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7208   -1.1359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3548    1.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    3.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    1.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6351   -1.4451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8322   -3.7510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762   -4.7129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -2.5114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7578    4.7129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6839    4.7129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514   -2.2168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -2.5409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    0.6844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -1.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734   -0.6233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -1.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238    1.5929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238    3.2129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  2  0  0  0  0
  4 17  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
 20  8  1  1  0  0  0
  8 29  1  0  0  0  0
 21  9  1  1  0  0  0
  9 30  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 13 22  2  0  0  0  0
 14 23  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 18 15  1  6  0  0  0
 15 22  1  0  0  0  0
 15 24  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  2  0  0  0  0
 19 17  1  6  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
6132

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzPAMAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCCAACBThgAYBAANABxCoQCJmdICAAAEAAgAIAAAYABCDEAIAgAAOQAAHFgITAADwMAoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[(2S,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[[(2S,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid

> <PUBCHEM_IUPAC_NAME>
[[(2S,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[[(2S,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[(2S,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h16-17,19H,10H2

> <PUBCHEM_CACTVS_XLOGP>
-4.243

> <PUBCHEM_CACTVS_EXACT_MASS>
403.018

> <PUBCHEM_OPENEYE_MF>
C9H15N3O11P2

> <PUBCHEM_OPENEYE_MW>
403.177

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@H]([C@@H](O2)COP(=O)(O)OP(=O)(O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
221.67

> <PUBCHEM_OPENEYE_MONOISOTOPICWT>
403.018

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
149027

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000063387

> <PUBCHEM_SUBSTANCE_SYNONYM>
4-25-00-03675 (Beilstein Handbook Reference)
5'-CDP
63-38-7
BRN 0063920
CDP
CYTIDINE, 5'-(TRIHYDROGEN PYROPHOSPHATE)
Cytidine 5'-(trihydrogen diphosphate)
Cytidine 5'-diphosphate
Cytidine 5'-diphosphoric acid
Cytidine 5'-pyrophosphate
Cytidine 5'-pyrophosphoric acid
Cytidine coenzyme
Cytidine diphosphate
Cytidine-5'-diphosphate
EINECS 200-557-1

> <PUBCHEM_GENERIC_REGISTRY_NAME>
63-38-7

> <PUBCHEM_XREF_EXT_ID>
000063387

> <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=000063387

> <PUBCHEM_CID_ASSOCIATIONS>
6132  1

> <PUBCHEM_BONDANNOTATIONS>
18  15  6
15  22  8
15  24  8
16  22  8
16  23  8
19  17  6
23  25  8
24  25  8
20  8  5
21  9  5

$$$$