43860
  -OEChem-09011814273D

 44 47  0     1  0  0  0  0  0999 V2000
    3.8997    2.3484    0.1410 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159   -1.1905    1.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6471   -3.7099   -1.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990   -3.8207    0.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589    0.8807    0.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160    2.6871   -1.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2491    2.0437   -0.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0409    3.3874    1.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332   -1.2923    0.3349 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051    0.9965   -0.0411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023    1.6174   -0.1834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8011    0.4759    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    2.5639   -0.3213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9460   -1.8776    0.3948 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6204   -2.0307    0.4691 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2135   -2.4909   -0.8539 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6826   -2.6117   -0.5001 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8891   -1.4282    0.4400 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3034   -0.1572   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470    0.0599    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020   -1.8614    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900    0.3056    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8243   -0.8555    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6026    1.5656   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2636   -0.7089    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3728    2.2173   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6598    2.8863   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4207   -2.8667    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723   -1.7388   -1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3510   -2.6167   -1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6069   -1.6543    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500    0.1410   -1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2536   -0.3191   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0142   -2.9230    0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026   -4.3508   -0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884   -4.5575   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174    3.0448   -0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7495    2.7737   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3770    3.3086   -1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3942    3.6013    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4842   -2.7679    0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9605   -1.8898    0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8350    3.5710   -1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7703    2.7970   -1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  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 35  1  0  0  0  0
  4 17  1  0  0  0  0
  4 36  1  0  0  0  0
  5 19  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 20  1  0  0  0  0
 10 26  2  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 27  1  0  0  0  0
 12 25  2  0  0  0  0
 13 24  2  0  0  0  0
 13 26  1  0  0  0  0
 14 25  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
 27 39  1  0  0  0  0
 27 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14636

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1N=C(N)C2=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)C3=C2C1=NC=N3

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N6O7P/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(21)8(20)6(26-13)3-25-27(22,23)24/h2,4,6,8-9,13,20-21H,3H2,1H3,(H2,14,17)(H2,22,23,24)/t6-,8-,9-,13-/m1/s1

> <INCHI_KEY>
URLYINUFLXOMHP-HTVVRFAVSA-N

> <FORMULA>
C13H17N6O7P

> <MOLECULAR_WEIGHT>
400.2838

> <EXACT_MASS>
400.08963344

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.71321149700279

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-{5-amino-7-methyl-2,6,7,9,11-pentaazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,5,8,10-pentaen-2-yl}-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.98

> <JCHEM_LOGP>
-3.7844289663495196

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.24691368206684

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.233757555905446

> <JCHEM_PKA_STRONGEST_BASIC>
8.332338060064059

> <JCHEM_POLAR_SURFACE_AREA>
190.99999999999997

> <JCHEM_REFRACTIVITY>
101.42819999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-{5-amino-7-methyl-2,6,7,9,11-pentaazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,5,8,10-pentaen-2-yl}-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$