Mrv1718010311718462D          

 50 54  0  0  0  0            999 V2000
    1.8636    1.6731    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    2.7367    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723    3.8002    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287   -1.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2061   -1.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387    0.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795    1.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6821   -2.1094    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6047   -2.1094    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9677   -0.8719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901   -0.8719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478    1.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073    2.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199    0.8889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757   -4.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2531   -4.5844    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9880    3.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    2.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0107    2.9068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5565    4.0565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160    4.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285    3.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868    0.6095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9677   -1.6969    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8901   -1.6969    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.3146    0.6095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257    2.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387   -4.1719    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.0632    2.8191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3007    2.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1262   -0.4273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9512   -0.4273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1251    0.3533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2026    0.3533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5387   -1.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093    0.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2531   -2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757   -2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382    1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6507    0.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2531   -2.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757   -2.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387   -3.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0632    1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382    2.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337   -0.4264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112   -0.4264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5565    2.5476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5565    1.6616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  2  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  2  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  2  0  0  0  0
  4 31  1  0  0  0  0
  4 35  1  0  0  0  0
  5 32  1  0  0  0  0
  5 35  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 36  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 24  2  0  0  0  0
 11 25  2  0  0  0  0
 15 28  1  0  0  0  0
 16 28  1  0  0  0  0
 34 23  1  6  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 40  2  0  0  0  0
 26 44  1  0  0  0  0
 27 39  2  0  0  0  0
 27 46  1  0  0  0  0
 28 43  2  0  0  0  0
 29 45  1  0  0  0  0
 29 46  2  0  0  0  0
 30 45  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 47  1  6  0  0  0
 32 34  1  0  0  0  0
 32 48  1  6  0  0  0
 33 36  1  6  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 37 41  2  0  0  0  0
 38 42  2  0  0  0  0
 39 44  1  0  0  0  0
 41 43  1  0  0  0  0
 42 43  1  0  0  0  0
 44 45  2  0  0  0  0
M  CHG  6   8  -1   9  -1  16  -1  24   1  25   1  28   1
M  END
> <DATABASE_ID>
DB02524

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@]4([H])OC5(O[C@@]34[H])C(=CC(C=C5[N+]([O-])=O)=[N+](O)[O-])[N+]([O-])=O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N8O19P3/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,7,11-12,15H,3H2,(H,25,26)(H,34,35)(H,36,37)(H2,17,18,19)(H2,31,32,33)/t7-,11-,12-,15-/m1/s1

> <INCHI_KEY>
XFMMHXLUHKBKQE-UHEGPQQHSA-N

> <FORMULA>
C16H17N8O19P3

> <MOLECULAR_WEIGHT>
718.27

> <EXACT_MASS>
717.982281353

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
53.84595361291447

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3'aR,4'R,6'R,6'aR)-4'-(6-amino-9H-purin-9-yl)-6'-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2,6-dinitro-3'a,4',6',6'a-tetrahydrospiro[cyclohexane-1,2'-furo[3,4-d][1,3]dioxole]-2,5-dien-4-ylidene]azinic acid

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
-7.622270933102403

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
-0.0698712996843005

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.5037758986102512

> <JCHEM_PKA_STRONGEST_BASIC>
4.929894545730579

> <JCHEM_POLAR_SURFACE_AREA>
389.7099999999999

> <JCHEM_REFRACTIVITY>
148.1652

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3'aR,4'R,6'R,6'aR)-4'-(6-aminopurin-9-yl)-6'-({[hydroxy([hydroxy(phosphonooxy)phosphoryl]oxy)phosphoryl]oxy}methyl)-2,6-dinitro-3'a,4',6',6'a-tetrahydrospiro[cyclohexane-1,2'-furo[3,4-d][1,3]dioxole]-2,5-dien-4-ylideneazinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02524

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00019

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2',3'-O-{4-[Hydroxy(oxido)-λ5-azanylidene]-2,6-dinitro-2,5-cyclohexadiene-1,1-diyl}adenosine 5'-(tetrahydrogen triphosphate)

$$$$