165838
  -OEChem-01152014043D

 43 45  0     1  0  0  0  0  0999 V2000
   -4.6500   -1.4895   -0.1349 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584    0.9656    1.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5877    3.0451   -0.9849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5220    3.8809    0.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7708   -0.2986    0.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1338   -2.8122   -0.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604   -2.1325   -1.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7345   -0.6883   -1.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2328   -2.4624    0.8479 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933    0.1589    0.3214 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.2989   -2.0399    0.1648 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.0482    1.0333    0.0763 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573   -0.5933   -0.2018 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2369    1.7118   -0.1581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916    1.3309    0.6151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4085    2.0966   -0.6598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7312    2.7494   -0.3185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4162    1.6690    0.5060 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1124   -1.1948    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757    0.0779    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1852    0.6624   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114   -1.2236    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   -3.4749    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280   -1.6272   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3645    0.6556   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4338    1.9593    1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400    1.4210   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3029    3.0808   -1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708    2.0872    1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204   -1.3433   -0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303   -1.4019    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5205    0.1460   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9705    1.1720   -0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783    2.5534   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784    4.5149    0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766    2.0026    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729   -3.8094    0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545   -3.8907    1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6386   -3.8892   -0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2322    1.5642   -0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9138    2.6697   -0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9512   -2.9307   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4543   -1.1916   -1.4644 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 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  1  0  0  0  0
  3 34  1  0  0  0  0
  4 17  1  0  0  0  0
  4 35  1  0  0  0  0
  5 21  1  0  0  0  0
  6 24  2  0  0  0  0
  7 42  1  0  0  0  0
  8 43  1  0  0  0  0
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 23 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04259

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])C1=NC(=O)C2=C(N1[H])N(CN2C)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
ZMWJGXGSWZFZPJ-KQYNXXCUSA-N

> <FORMULA>
C11H18N5O8P

> <MOLECULAR_WEIGHT>
379.2631

> <EXACT_MASS>
379.089299089

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9090436069917802

> <JCHEM_AVERAGE_POLARIZABILITY>
33.79721427306616

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-6,7,8,9-tetrahydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.74

> <JCHEM_LOGP>
-2.8002131004973565

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.276007183080393

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2163301300657268

> <JCHEM_PKA_STRONGEST_BASIC>
4.983896495784869

> <JCHEM_POLAR_SURFACE_AREA>
190.41000000000005

> <JCHEM_REFRACTIVITY>
90.06099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$