188347
  -OEChem-01132009053D

 48 50  0     1  0  0  0  0  0999 V2000
    0.1952    4.4715    1.0267 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.7031   -0.8065   -0.8941 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.4770   -2.9272    0.7346 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713    0.1120   -1.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143    3.3988    0.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754    2.9030   -1.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -0.1074   -1.2460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338    5.7881    1.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3842    3.9052    2.5296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287    4.6913    0.6066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4182   -1.6427    0.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6393    0.4117   -0.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2961   -1.6211   -2.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6950   -3.1036    1.7188 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902   -4.1015   -0.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8181   -3.3106    2.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223   -2.7125    0.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255   -0.4100   -0.2216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8664   -0.3704   -1.1668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152   -1.9167    1.3966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4286   -1.8305   -0.0737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0533   -0.4860   -1.9062 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5311    2.0737    0.0857 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8716    1.9652   -0.4821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8972    0.5475   -1.0558 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3346    1.2116   -0.8724 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6282    0.6875   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256   -0.7767   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1122   -1.1319    0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1538   -1.6916    0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4681   -2.2798    0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1273   -0.9403   -1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5538    1.6317    1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457    2.1424    0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535    0.5095   -2.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560    1.7481   -1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    0.0686    0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.5171    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720    2.7579   -1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845   -1.0364    1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7019    0.3128   -1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117    6.6077    1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055    4.3341    3.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    0.9932   -1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8099    0.1975   -2.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0096   -0.8233   -1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539   -4.9781   -0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3021   -4.0207    2.7052 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  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 11  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  2  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 39  1  0  0  0  0
  7 27  1  0  0  0  0
  8 42  1  0  0  0  0
  9 43  1  0  0  0  0
 12 44  1  0  0  0  0
 14 31  2  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 18 25  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 28  1  0  0  0  0
 19 32  1  0  0  0  0
 19 41  1  0  0  0  0
 20 29  2  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  2  0  0  0  0
 22 32  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 33  1  0  0  0  0
 24 25  1  0  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  1  0  0  0  0
 26 36  1  0  0  0  0
 27 37  1  0  0  0  0
 27 38  1  0  0  0  0
 28 30  2  0  0  0  0
 29 40  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04121

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HEYSFDAMRDTCJM-UUOKFMHZSA-N/SDF?record_type=3d

> <SMILES>
NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(28-30(18,19)20)3(27-9)1-26-32(24,25)29-31(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
HEYSFDAMRDTCJM-UUOKFMHZSA-N

> <FORMULA>
C10H16N5O14P3

> <MOLECULAR_WEIGHT>
523.1804

> <EXACT_MASS>
522.990659781

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.391437275637739

> <JCHEM_AVERAGE_POLARIZABILITY>
40.132741341125566

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[(2R,3S,4R,5R)-4-hydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)-3-(phosphonooxy)oxolan-2-yl]methoxy})phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
-4.369505690870379

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
0.8863265804749101

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0171419300413325

> <JCHEM_PKA_STRONGEST_BASIC>
20.39944798134631

> <JCHEM_POLAR_SURFACE_AREA>
295.80000000000007

> <JCHEM_REFRACTIVITY>
107.82089999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-9-[(2R,3R,4S,5R)-5-({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-7-methyl-6-oxo-3H-9lambda5-purin-9-ylium

> <JCHEM_VEBER_RULE>
0

$$$$