
  Mrv0541 02231219082D          

 31 33  0  0  1  0            999 V2000
    3.0698    0.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    0.5058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8008    0.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1494   -0.7796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770    0.2529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7267    1.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825    1.3270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5457    0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0048    0.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -0.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6392   -0.6063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2040    0.7657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260   -1.9437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3464    0.2876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6029   -0.4885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4366    0.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361   -1.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -0.0069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848   -0.0069    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129   -0.0069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883   -0.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883    0.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5409   -0.0034    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3724   -0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478   -0.8315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478    0.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2006    0.0034    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2040   -0.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0286    0.0069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2040    0.8315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  1  0  0  0
 16 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
  6  7  2  0  0  0  0
  9 12  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000389

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1

> <INCHI_KEY>
HAAZLUGHYHWQIW-KVQBGUIXSA-N

> <FORMULA>
C10H16N5O13P3

> <MOLECULAR_WEIGHT>
507.181

> <EXACT_MASS>
506.995745159

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
39.09698893802856

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2R,3S,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-2.754015464178722

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.550275201409163

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8159135796172476

> <JCHEM_PKA_STRONGEST_BASIC>
1.6069454343760463

> <JCHEM_POLAR_SURFACE_AREA>
274.5799999999999

> <JCHEM_REFRACTIVITY>
95.72909999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dGTP

> <JCHEM_VEBER_RULE>
0

$$$$
