65091
  -OEChem-10051720123D

 44 45  0     1  0  0  0  0  0999 V2000
    1.4263    2.2970    0.1566 P   0  0  1  0  0  0  0  0  0  0  0  0
    4.0770    1.2813   -0.6232 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.5507   -1.3693    0.5823 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089   -1.0469    0.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713   -3.6888   -0.4321 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8455    0.8296    0.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6557    2.0122   -0.8522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1490   -2.0066    0.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022    2.9509   -0.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7891    3.1379    1.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6639   -0.1560   -0.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7132    2.0599    0.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9634    1.2146   -1.8319 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4549   -2.5273    0.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3652   -1.9101   -0.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3941   -1.0050    1.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3773   -0.5370    0.1522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6740    0.1962    0.1593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2051    2.4546   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812   -2.3689   -0.9603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0395   -1.3541    0.0850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9372   -2.0264   -1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3726   -1.5584    0.2031 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4684   -0.0553   -0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9753    0.7837    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594   -0.8417    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8390    1.7957   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2798    1.4380    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143   -2.3304   -1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065   -1.7635    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475   -2.8646   -1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0209   -1.2177   -1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7360   -2.4084    0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816    0.4248   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395   -0.2630   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162   -4.3007   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225    1.0092    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5335    2.8301   -0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044    3.3346   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1990    2.2567    0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9307    3.4279   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1265    2.9381    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343   -3.3506    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0420   -2.6089   -0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  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 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5 20  1  0  0  0  0
  5 36  1  0  0  0  0
  6 24  1  0  0  0  0
  8 26  2  0  0  0  0
  9 39  1  0  0  0  0
 12 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 17 23  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 26  1  0  0  0  0
 18 28  2  0  0  0  0
 19 28  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 29  1  0  0  0  0
 21 24  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 25 27  2  0  0  0  0
 25 37  1  0  0  0  0
 27 28  1  0  0  0  0
 27 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03258

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

> <INCHI_KEY>
RGWHQCVHVJXOKC-SHYZEUOFSA-N

> <FORMULA>
C9H16N3O13P3

> <MOLECULAR_WEIGHT>
467.1569

> <EXACT_MASS>
466.989597149

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.4289289357631785

> <JCHEM_AVERAGE_POLARIZABILITY>
35.20574260956348

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2R,3S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-2.9552936170590653

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.4894893372103666

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8903657049510936

> <JCHEM_PKA_STRONGEST_BASIC>
4.444787479321779

> <JCHEM_POLAR_SURFACE_AREA>
247.96999999999994

> <JCHEM_REFRACTIVITY>
85.6528

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$