93082
  -OEChem-12241909023D

 50 52  0     1  0  0  0  0  0999 V2000
    3.6394   -1.3127    1.4652 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.4210    1.3665    0.5309 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.7203    2.4329   -1.9519 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411   -2.2132    0.8273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2440   -2.0457   -2.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1100   -4.2990   -1.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361   -2.0858    1.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104    0.1356    0.7875 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6686   -2.0430    0.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1037   -1.2607    2.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1647    3.4678    1.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6556    1.9798    2.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6706    1.0280   -0.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941    1.0452   -1.9001 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317    2.0610   -2.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9482    3.6244   -2.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136   -0.4064    0.3832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4134   -0.3725   -0.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8048    1.7087    1.1074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4710    1.7238    0.4916 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6910   -0.1235   -0.3176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1628   -1.8983   -1.4361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2869   -3.1330   -1.3537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6349   -1.7655    0.0037 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3817   -2.9670    0.0073 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6949   -2.2004   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2444    0.1567    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    0.5784    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087    1.4406    0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2633    2.3121    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5189    0.4713    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.5940   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691   -1.0269   -1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055   -3.2388   -2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -2.4029    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5394   -3.9272    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335   -1.1929   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076   -2.7249   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8701   -2.2430   -3.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6288   -4.3002   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1065    0.4200    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5181   -1.3255   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    2.7524    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9378    3.5295   -0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0640   -2.9011    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5685    0.3845   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7154   -1.0865   -0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2323    1.4961    2.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4115    0.7479   -2.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    1.9517   -3.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  2 32  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  2  0  0  0  0
  3 32  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 22  1  0  0  0  0
  5 39  1  0  0  0  0
  6 23  1  0  0  0  0
  6 40  1  0  0  0  0
  7 26  1  0  0  0  0
  9 45  1  0  0  0  0
 11 30  2  0  0  0  0
 12 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 50  1  0  0  0  0
 17 24  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 27  1  0  0  0  0
 18 31  1  0  0  0  0
 18 42  1  0  0  0  0
 19 28  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  2  0  0  0  0
 21 31  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 33  1  0  0  0  0
 23 25  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 25 26  1  0  0  0  0
 25 36  1  0  0  0  0
 26 37  1  0  0  0  0
 26 38  1  0  0  0  0
 27 29  2  0  0  0  0
 28 41  1  0  0  0  0
 29 30  1  0  0  0  0
 32 43  1  0  0  0  0
 32 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03725

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N5O13P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-32(25,26)29-31(23,24)3-30(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
PHBDHXOBFUBCJD-KQYNXXCUSA-N

> <FORMULA>
C11H18N5O13P3

> <MOLECULAR_WEIGHT>
521.2076

> <EXACT_MASS>
521.011395223

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.1016550332763306

> <JCHEM_AVERAGE_POLARIZABILITY>
40.858847089220255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-5.147682301191692

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.3765068043609576

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.939474171485593

> <JCHEM_PKA_STRONGEST_BASIC>
20.399450985601923

> <JCHEM_POLAR_SURFACE_AREA>
286.57000000000005

> <JCHEM_REFRACTIVITY>
110.17459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$