Mrv0541 02231216532D          

 29 31  0  0  1  0            999 V2000
    1.4042   -5.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837   -5.6316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2482   -6.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988   -4.9642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3137   -5.6786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387   -5.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512   -6.3931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762   -6.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887   -7.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887   -5.6786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762   -4.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512   -4.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387   -4.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3137   -4.2497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383   -3.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668   -2.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -3.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -3.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354   -3.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499   -3.9721    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.4374   -4.6866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624   -3.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644   -4.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -3.9721    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933   -3.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913   -4.6866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8663   -3.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058   -4.7926    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  1  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 17 29  1  0  0  0  0
  4 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03361

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](O)[C@@]12NC3=NC(C)=NC=C3CN1C(C)=C(CCO[P@](O)(=O)OP(O)(O)=O)S2

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)17-13-11(7-18(8)14)6-15-10(3)16-13/h6,9,19H,4-5,7H2,1-3H3,(H,23,24)(H,15,16,17)(H2,20,21,22)/t9-,14-/m1/s1

> <INCHI_KEY>
InChIKey=UQFVHIGKDHNMJT-YMTOWFKASA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
41.7547134684183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
468.063357414

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H22N4O8P2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({2-[(3R)-3-[(1R)-1-hydroxyethyl]-6,12-dimethyl-4-thia-2,7,11,13-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1(13),5,9,11-tetraen-5-yl]ethoxy})phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
-3.192105281387258

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MASS>
468.359

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2073008233546174

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0622058730205266

> <JCHEM_PKA_STRONGEST_BASIC>
4.892226902339697

> <JCHEM_POLAR_SURFACE_AREA>
174.57

> <JCHEM_REFRACTIVITY>
110.35349999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[hydroxy(2-[(3R)-3-[(1R)-1-hydroxyethyl]-6,12-dimethyl-4-thia-2,7,11,13-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1(13),5,9,11-tetraen-5-yl]ethoxy)phosphoryl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03361

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{(9as)-9a-[(1s)-1-Hydroxyethyl]-2,7-Dimethyl-9a,10-Dihydro-5h-Pyrimido[4,5-D][1,3]Thiazolo[3,2-a]Pyrimidin-8-Yl}Ethyl Trihydrogen Diphosphate

$$$$