Mrv0541 02231219042D          

 55 60  0  0  1  0            999 V2000
   -6.5082    0.7450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6928    0.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0300   -0.5136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9749    1.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6850    1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066    0.5489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3400   -0.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7986   -1.3095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4808    2.0661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9754    2.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775    0.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6969   -0.5646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9754   -1.3330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4102   -2.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2618    1.7761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9910    3.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9010   -0.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4617   -2.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4897   -0.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209   -1.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076   -0.9135    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157   -0.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076   -0.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076   -1.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430   -0.9135    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663   -0.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430   -0.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430   -1.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897   -0.9135    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3168   -0.9174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897   -0.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897   -1.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089   -0.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009   -0.5646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3477   -0.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9832   -1.3330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0339   -0.5136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8496   -1.3409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4695   -2.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5161    0.7450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3162   -2.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242    0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9827    1.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085    1.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106    0.5489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887    2.0661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9832    2.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    0.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696    1.7761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949    3.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5796    0.5136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  1  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 37  1  0  0  0  0
 38 37  1  1  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  6  0  0  0
 41 44  1  1  0  0  0
 42 45  1  6  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
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 48 51  1  0  0  0  0
 49 52  2  0  0  0  0
 51 53  1  0  0  0  0
 51 54  2  0  0  0  0
 52 55  1  0  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 41 42  1  0  0  0  0
 48 50  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB031082

> <DATABASE_NAME>
foodb

> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=NC4=C3N=C(N)NC4=O)[C@@H](O)[C@H]2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N10O21P4/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(47-17)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(32)12(34)18(48-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H3,21,25,27,35)(H3,22,26,28,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1

> <INCHI_KEY>
OLGWXCQXRSSQPO-MHARETSRSA-N

> <FORMULA>
C20H28N10O21P4

> <MOLECULAR_WEIGHT>
868.3858

> <EXACT_MASS>
868.038094056

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
68.35376553724907

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-5.91910503253996

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.0298850595413636

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.49671692208597396

> <JCHEM_PKA_STRONGEST_BASIC>
1.600518008981486

> <JCHEM_POLAR_SURFACE_AREA>
465.33

> <JCHEM_REFRACTIVITY>
168.95479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diguanosine tetraphosphate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB031082

> <GENERIC_NAME>
P1,P4-bis(5'-guanosyl) tetraphosphate

$$$$