6176
  -OEChem-04260609182D

 45 46  0     1  0  0  0  0  0999 V2000
    8.4732   -3.2767    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.8909   -2.5722    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.0555   -3.9812    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.4787   -3.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4677   -3.1721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031   -1.7632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778   -4.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6999   -1.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6433   -4.7902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8645   -3.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607    0.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -1.8677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298   -0.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3687   -2.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819   -3.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2465   -4.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    1.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    4.4802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    1.4802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    2.9802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3086   -1.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    0.4802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7208   -1.0587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4118   -0.1076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7208   -1.0587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3548    1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    3.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    2.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762   -4.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6351   -1.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2599   -4.7254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7997   -2.7768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -2.4341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7578    4.7902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6839    4.7902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514   -2.1395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -2.4637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    0.7616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -0.9617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148    0.5048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -0.9617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238    1.6702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238    3.2902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 14  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  2  0  0  0  0
  6 21  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 24 11  1  1  0  0  0
 11 34  1  0  0  0  0
 25 12  1  1  0  0  0
 12 35  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 17 26  2  0  0  0  0
 18 27  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 22 19  1  6  0  0  0
 19 26  1  0  0  0  0
 19 28  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  2  0  0  0  0
 23 21  1  6  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
6176

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzPAMAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCCAACBThgAYBAANABxCoQCJmdICAAAEAAgAIAAAYABCDEAIAgAAOQAAHFgITAADwMAoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <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]oxy-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]oxy-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]oxy-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]oxy-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]oxy-hydroxy-phosphoryl]oxyphosphonic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h16-17,19,21H,10H2

> <PUBCHEM_CACTVS_XLOGP>
-5.043

> <PUBCHEM_CACTVS_EXACT_MASS>
482.984

> <PUBCHEM_OPENEYE_MF>
C9H16N3O14P3

> <PUBCHEM_OPENEYE_MW>
483.156

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

> <PUBCHEM_CACTVS_TPSA>
268.2

> <PUBCHEM_OPENEYE_MONOISOTOPICWT>
482.985

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
149079

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000065474

> <PUBCHEM_SUBSTANCE_SYNONYM>
4-25-00-03676 (Beilstein Handbook Reference)
5'-CTP
65-47-4
BRN 0071190
CTP
CYTIDINE, 5'-(TETRAHYDROGEN TRIPHOSPHATE)
Cytidine 3'-triphosphate
Cytidine 5'-(tetrahydrogen triphosphate)
Cytidine 5'-triphosphoric acid
Cytidine triphosphate
Cytidine-5'-triphosphate
Deoxycytosine triphosphate
EINECS 200-611-4

> <PUBCHEM_GENERIC_REGISTRY_NAME>
65-47-4

> <PUBCHEM_XREF_EXT_ID>
000065474

> <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=000065474

> <PUBCHEM_CID_ASSOCIATIONS>
6176  1

> <PUBCHEM_BONDANNOTATIONS>
24  11  5
25  12  5
22  19  6
19  26  8
19  28  8
20  26  8
20  27  8
23  21  6
27  29  8
28  29  8

$$$$