71008624
  -OEChem-05092402292D

 53 53  0     1  0  0  0  0  0999 V2000
   10.5629    0.8090    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.7018    3.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8050    1.5135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1327    3.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9751    1.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6248    4.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1506    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3719    1.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7538    0.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8928    7.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8928    4.8614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7588    6.3614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.4307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3928    2.3225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0838    3.2736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3928    2.3225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8928    3.8614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9806    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7588    5.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0268    5.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0268    6.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8928    6.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    3.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    4.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7804    2.4195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6454    2.8352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0051    2.4195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3404    4.1428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4233    1.2417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1514    0.9175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0572    0.9471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4898    5.0514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2957    6.6714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4898    6.6714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779    2.6661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779    3.4632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    4.9056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    4.9056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280    5.1952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280    4.3982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.8107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7673    0.0648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3071    2.0134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130    1.6617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    4.2407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    6.1997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
 17  3  1  1  0  0  0
  3 36  1  0  0  0  0
 18  4  1  1  0  0  0
  4 37  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  2  0  0  0  0
  7 49  1  0  0  0  0
  8 50  1  0  0  0  0
 10 25  2  0  0  0  0
 11 27  1  0  0  0  0
 11 51  1  0  0  0  0
 12 28  1  0  0  0  0
 12 52  1  0  0  0  0
 13 29  1  0  0  0  0
 13 53  1  0  0  0  0
 20 14  1  6  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 22  1  0  0  0  0
 15 25  1  0  0  0  0
 15 39  1  0  0  0  0
 16 26  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  6  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71008624

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
571

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzPAIAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCCAADJzhgAYBAAPABxCIQCFWUICAAAAAAgAIAAAIAECDEAIAgAAOQAAPFyITAMDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-2-(hydroxymethyl)propane-1,3-diol;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-2-(hydroxymethyl)propane-1,3-diol;[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-2-(hydroxymethyl)propane-1,3-diol;[(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 dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
2-amino-2-(hydroxymethyl)propane-1,3-diol;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-2-methylol-propane-1,3-diol;[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13N2O9P.C4H11NO3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;5-4(1-6,2-7)3-8/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18);6-8H,1-3,5H2/t4-,6-,7-,8-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
YZSZOGCENRUURL-IAIGYFSYSA-N

> <PUBCHEM_EXACT_MASS>
445.10976021

> <PUBCHEM_MOLECULAR_FORMULA>
C13H24N3O12P

> <PUBCHEM_MOLECULAR_WEIGHT>
445.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O.C(C(CO)(CO)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O.C(C(CO)(CO)N)O

> <PUBCHEM_CACTVS_TPSA>
253

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
445.10976021

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  14  6
14  22  8
14  23  8
15  22  8
15  25  8
19  21  6
23  24  8
24  25  8
17  3  5
18  4  5

$$$$