44330014
  -OEChem-04232407422D

 65 68  0     1  0  0  0  0  0999 V2000
    3.9140   -0.3606    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    7.1485   -1.2618    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.8157   -3.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6829    2.1710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3262   -1.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5018    0.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4228    3.4310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4053   -1.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230   -0.9484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050    0.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9149    4.7098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8916   -0.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8176   -2.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4794   -0.5187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1829    4.7098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -4.6705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489    6.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352   -5.9577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1829    7.7098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705   -7.6049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330   -2.0832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7111   -2.2911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2330   -2.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1829    3.7098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3738    3.1220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9021   -3.6924    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6829    2.1710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9919    3.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951    1.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -1.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3168    5.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374   -5.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489    5.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -4.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3168    6.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294   -6.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1829    6.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2784   -6.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138   -2.0507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2900   -2.5133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314   -2.5848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181   -3.4100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304    3.9913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2769    3.7344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032   -3.8528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643    1.6185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5583    2.8698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3019    3.6590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644    1.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5811    1.0152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.0745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9657   -1.2402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9620    3.0162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    4.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270   -5.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    6.5198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895   -0.6962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902   -6.7326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459    8.0198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7198    8.0198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5312   -8.0198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4808   -7.7965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4813   -0.7843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6260   -2.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3 23  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
 22  5  1  1  0  0  0
  6 30  1  0  0  0  0
 26  7  1  6  0  0  0
  7 54  1  0  0  0  0
  8 31  1  0  0  0  0
  9 58  1  0  0  0  0
 11 34  2  0  0  0  0
 12 35  2  0  0  0  0
 13 64  1  0  0  0  0
 14 65  1  0  0  0  0
 25 16  1  1  0  0  0
 16 32  1  0  0  0  0
 16 34  1  0  0  0  0
 17 27  1  0  0  0  0
 17 33  1  0  0  0  0
 17 35  1  0  0  0  0
 18 34  1  0  0  0  0
 18 38  2  0  0  0  0
 19 35  1  0  0  0  0
 19 39  2  0  0  0  0
 20 38  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 39  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 31  1  1  0  0  0
 23 41  1  0  0  0  0
 24 27  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 30  1  6  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 32 36  2  0  0  0  0
 32 55  1  0  0  0  0
 33 37  2  0  0  0  0
 33 56  1  0  0  0  0
 36 38  1  0  0  0  0
 36 57  1  0  0  0  0
 37 39  1  0  0  0  0
 37 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44330014

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1200

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vAMAAAAAAAAAAAAAAAAAASJAAAAgQAAAAAAAAAAAAAAAHgAQCCAACDzhgAYBAANABxCoQCJmdICAAAEAAgAIAAAYABCDEAIAgAAPQAAHFgITAACwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3R,4S)-4-(4-amino-2-oxo-1-pyrimidinyl)-3-hydroxy-2-oxolanyl]methyl [(2R,3R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-(phosphonooxymethyl)-3-oxolanyl] hydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>R</I>,4<I>S</I>)-4-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(2<I>R</I>,3<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R,3R,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H26N6O13P2/c19-13-1-3-23(17(26)21-13)9-6-33-12(16(9)25)8-35-39(31,32)37-10-5-15(24-4-2-14(20)22-18(24)27)36-11(10)7-34-38(28,29)30/h1-4,9-12,15-16,25H,5-8H2,(H,31,32)(H2,19,21,26)(H2,20,22,27)(H2,28,29,30)/t9-,10+,11+,12+,15?,16+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GDBBIZDJHJJKFU-UFQINKISSA-N

> <PUBCHEM_XLOGP3_AA>
-6.1

> <PUBCHEM_EXACT_MASS>
596.10330890

> <PUBCHEM_MOLECULAR_FORMULA>
C18H26N6O13P2

> <PUBCHEM_MOLECULAR_WEIGHT>
596.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)OP(=O)(O)OCC3C(C(CO3)N4C=CC(=NC4=O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@H](OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)OP(=O)(O)OC[C@@H]3[C@@H]([C@H](CO3)N4C=CC(=NC4=O)N)O

> <PUBCHEM_CACTVS_TPSA>
279

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
596.10330890

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
25  16  5
16  32  8
16  34  8
27  17  3
17  33  8
17  35  8
18  34  8
18  38  8
19  35  8
19  39  8
23  31  5
28  30  6
32  36  8
33  37  8
36  38  8
37  39  8
22  5  5
26  7  6

$$$$