69101442
  -OEChem-05052412142D

 78 77  0     1  0  0  0  0  0999 V2000
    4.8909    2.2673    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298    4.7319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330    2.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608    5.0409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031    3.0763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208    9.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4787    1.4583    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6999    2.8551    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0819    1.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208    6.3197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1860    2.1200    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.1860    8.5090    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0868    7.8197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208    3.7808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4118    4.7319    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7208    3.7808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2208    5.3197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3086    2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868    6.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    6.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    7.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208    8.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0520    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3199    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6860    2.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0520    9.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3199    8.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6860    9.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9180    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3199    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1860    3.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9180    8.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3199    7.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1860   10.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085    3.8778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9734    4.2935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332    3.8778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    5.6011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514    2.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4795    2.3758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852    2.4054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179    6.5097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4960    1.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4960    7.9720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    8.1297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179    8.1297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4505    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6535    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1079    2.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7094    1.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    3.3846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    2.5875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4505    9.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6535    9.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1079    8.5916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7094    7.9013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    9.7735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    8.9765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6080    1.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4549    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2280    2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6999    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3199    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7229    3.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4960    4.3890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6490    4.1620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6080    7.9720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4549    8.1990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2280    9.0459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6999    7.0090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3199    6.3890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399    7.0090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7229    9.9310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4960   10.7780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6490   10.5510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
 15  3  1  1  0  0  0
  3 42  1  0  0  0  0
 16  4  1  1  0  0  0
  4 43  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  2  0  0  0  0
  7 23  2  0  0  0  0
 18 11  1  6  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 45  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 46  1  0  0  0  0
 14 20  1  0  0  0  0
 14 23  1  0  0  0  0
 14 47  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  6  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 24 30  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 31  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 32  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 33  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 34  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 35  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
M  CHG  4   8  -1   9  -1  12   1  13   1
M  END
> <PUBCHEM_COMPOUND_CID>
69101442

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
532

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7vAIAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCCAACBThgAYDAAPABxCIQCFWUICAAAAAAgAIAIAIAECDEAIAgAAOQAAPFyKTAMDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate;triethylammonium

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methyl phosphate;triethylammonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;triethylazanium

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;triethylazanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphate;triethylazanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate;triethylammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13N2O9P.2C6H15N/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;2*1-4-7(5-2)6-3/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18);2*4-6H2,1-3H3/t4-,6-,7-,8-;;/m1../s1

> <PUBCHEM_IUPAC_INCHIKEY>
GMOGFHXCZGMBQU-WFIJOQBCSA-N

> <PUBCHEM_EXACT_MASS>
526.27676596

> <PUBCHEM_MOLECULAR_FORMULA>
C21H43N4O9P

> <PUBCHEM_MOLECULAR_WEIGHT>
526.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC[NH+](CC)CC.CC[NH+](CC)CC.C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)([O-])[O-])O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[NH+](CC)CC.CC[NH+](CC)CC.C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O

> <PUBCHEM_CACTVS_TPSA>
180

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
526.27676596

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  11  6
11  20  8
11  21  8
14  20  8
14  23  8
17  19  6
21  22  8
22  23  8
15  3  5
16  4  5

$$$$