Mrv1909 01202018382D          

 54 58  0  0  0  0            999 V2000
    1.5442    0.8571    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1152    0.8516    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137    0.8461    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426    0.8406    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4415    0.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9247   -1.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676   -0.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2602    0.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281    1.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539    1.5732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344    0.1410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976    0.4363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305    0.1387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000    1.5645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4555    0.4253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298    1.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9040    1.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7234    0.1301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274    0.1277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1579    1.5535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0840    1.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8161    0.2697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0262    0.8166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2850   -1.1589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7070   -1.3003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5405   -0.1396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6320   -0.8634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6320    0.8438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0840   -0.8348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7985    0.4026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5130   -0.8348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863   -0.5356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7786   -0.3672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9960    0.1804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6891    0.4529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9731    0.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3667   -0.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228    0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1186    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7886   -0.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9552   -1.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8845   -0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8845    0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3695   -0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3695    0.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1716    0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0840    0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7985   -0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9560   -0.4380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5911    0.3692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6379   -1.3748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0840   -1.3463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9560   -0.5790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5130   -1.3463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  1  0  0  0
  1 11  2  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  6  0  0  0
  2 14  2  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  1  0  0  0
  3 18  2  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  6  0  0  0
  4 20  2  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
 32  6  1  6  0  0  0
 33  7  1  6  0  0  0
  8 36  1  0  0  0  0
 15 46  1  0  0  0  0
 21 47  2  0  0  0  0
 34 22  1  1  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 38  2  0  0  0  0
 23 39  1  0  0  0  0
 24 37  2  0  0  0  0
 24 41  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  2  0  0  0  0
 26 40  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 42  1  0  0  0  0
 27 44  1  0  0  0  0
 27 51  1  0  0  0  0
 28 43  2  0  0  0  0
 28 45  1  0  0  0  0
 29 44  1  0  0  0  0
 29 48  1  0  0  0  0
 29 52  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  2  0  0  0  0
 31 48  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 42 43  1  0  0  0  0
 43 46  1  0  0  0  0
 44 45  2  0  0  0  0
 45 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04158

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C1=NC(=O)C2=C(N([H])CC(COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=NC4=C(N=CN=C34)N([H])[H])=N2)N1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H24N10O17P4/c18-12-8-14(22-4-21-12)27(5-23-8)16-11(29)10(28)7(41-16)3-40-46(33,34)43-48(37,38)44-47(35,36)42-45(31,32)39-2-6-1-20-13-9(24-6)15(30)26-17(19)25-13/h4-5,7,10-11,16,28-29H,1-3H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H2,18,21,22)(H4,19,20,25,26,30)/t7-,10-,11-,16-/m1/s1

> <INCHI_KEY>
ZKRKFZJAQKKHKL-SUGPNEFASA-N

> <FORMULA>
C17H24N10O17P4

> <MOLECULAR_WEIGHT>
764.3243

> <EXACT_MASS>
764.02713544

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.829907013244757

> <JCHEM_AVERAGE_POLARIZABILITY>
60.61766888109804

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[({[(2-amino-4-oxo-1,4,7,8-tetrahydropteridin-6-yl)methoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
-8.186410663847544

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.7196966777289493

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.38565209810398426

> <JCHEM_PKA_STRONGEST_BASIC>
4.947018588903821

> <JCHEM_POLAR_SURFACE_AREA>
406.52999999999986

> <JCHEM_REFRACTIVITY>
160.5651

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)methoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04158

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00373

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(adenosine tetraphosphate-methyl)-7,8-dihydropterin

$$$$