Mrv1533005141512322D          

 38 41  0  0  0  0            999 V2000
    2.7942   -8.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192   -8.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041   -8.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492   -7.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422   -7.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7873   -6.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803   -6.1818    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8088   -6.9888    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1518   -5.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733   -6.0103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184   -5.2257    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -4.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -4.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -3.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -1.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -3.7149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338   -5.4806    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7030   -4.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888   -8.3490    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888   -9.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -9.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3099   -9.3234    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4700  -10.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041   -9.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  2  0  0  0  0
 18 27  1  0  0  0  0
 17 28  1  0  0  0  0
 14 28  1  0  0  0  0
 16 29  1  0  0  0  0
 15 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  2  0  0  0  0
  3 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 34 38  2  0  0  0  0
  2 38  1  0  0  0  0
M  CHG  3   8  -1  31  -1  36  -1
M  END
> <DATABASE_ID>
CHEM041900

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(CCOP([O-])(=O)OP([O-])(=O)OCC2OC(C(O)C2O)N2C=NC3=C2N=CN=C3N)SC(=N1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N6O12P2S/c1-7-9(38-15(22-7)17(26)27)2-3-32-36(28,29)35-37(30,31)33-4-8-11(24)12(25)16(34-8)23-6-21-10-13(18)19-5-20-14(10)23/h5-6,8,11-12,16,24-25H,2-4H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H2,18,19,20)/p-3

> <INCHI_KEY>
VGXBGQACJQRWLV-UHFFFAOYSA-K

> <FORMULA>
C17H19N6O12P2S

> <MOLECULAR_WEIGHT>
593.38

> <EXACT_MASS>
593.027335986

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
50.27639401293255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(2-{[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}ethyl)-4-methyl-1,3-thiazole-2-carboxylate

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-3.672744216322587

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.340687035037204

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7055531295354767

> <JCHEM_PKA_STRONGEST_BASIC>
4.997425037000867

> <JCHEM_POLAR_SURFACE_AREA>
280.28

> <JCHEM_REFRACTIVITY>
133.81279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{2-[({[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxyphosphinato)oxy]ethyl}-4-methyl-1,3-thiazole-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-carboxylate-4-methyl-5-beta-(ethyl adenosine 5-diphosphate) thiazole

$$$$