439249
  -OEChem-05302104222D

 51 52  0     1  0  0  0  0  0999 V2000
    6.8909   -2.4259    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    8.4732   -3.1304    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.0298    0.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -1.7214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    0.3477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031   -1.6169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4787   -3.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529    1.6264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6999   -1.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819   -3.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4677   -3.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778   -4.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3687   -2.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4568   -2.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6324   -4.4348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    1.6264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    3.1264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    4.6264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -0.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4118    0.0387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7208   -0.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2208    0.6264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3086   -1.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    2.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    2.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    3.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    3.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0555   -3.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0501   -3.7304    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.6378   -4.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -0.8154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734   -0.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -0.8154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    0.9079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514   -1.9932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -2.3174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -2.2878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    1.8164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    3.4364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6351   -1.2215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6839    4.9364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7578    4.9364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4983   -4.1067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2264   -4.4309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6667   -3.6656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0806   -4.8112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8087   -5.1354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762   -4.4894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0734   -2.7520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9968   -4.9364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
 19  4  1  1  0  0  0
  4 37  1  0  0  0  0
 20  5  1  1  0  0  0
  5 38  1  0  0  0  0
  6 23  1  0  0  0  0
  8 25  2  0  0  0  0
  9 41  1  0  0  0  0
 11 28  1  0  0  0  0
 12 49  1  0  0  0  0
 14 29  1  0  0  0  0
 14 50  1  0  0  0  0
 15 30  1  0  0  0  0
 15 51  1  0  0  0  0
 22 16  1  6  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 25  1  0  0  0  0
 17 27  2  0  0  0  0
 18 27  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  6  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 26 27  1  0  0  0  0
 26 40  1  0  0  0  0
 28 29  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 30  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439249

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
791

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzPAMAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCCAACBThgAYBAANABxCoQCJmdICAAAEAAgAIAAAYABCDEAIAgAAOQAAHFgITAADwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] 2,3-dihydroxypropyl hydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2,3-dihydroxypropyl hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2,3-dihydroxypropyl hydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] 2,3-bis(oxidanyl)propyl hydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] glyceryl hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/t6?,7-,9-,10-,11-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HHPOUCCVONEPRK-JANFQQFMSA-N

> <PUBCHEM_XLOGP3>
-5.3

> <PUBCHEM_EXACT_MASS>
477.05496173

> <PUBCHEM_MOLECULAR_FORMULA>
C12H21N3O13P2

> <PUBCHEM_MOLECULAR_WEIGHT>
477.25

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

> <PUBCHEM_CACTVS_TPSA>
251

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
477.05496173

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
29  14  3
22  16  6
16  24  8
16  25  8
17  25  8
17  27  8
21  23  6
24  26  8
26  27  8
19  4  5
20  5  5

$$$$
