Mrv1652309182017582D          

 26 28  0  0  0  0            999 V2000
10001.0181 9999.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5107 9998.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7317 9999.5058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4453 9999.9193    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.1672 9999.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.034910000.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.859910000.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.8829 9999.9315    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.468310000.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.5944 9999.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.293310000.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.632310000.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2198 9998.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0448 9998.7306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.2997 9999.5152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.138710000.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8838 9999.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4359 9998.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2429 9998.8034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4978 9999.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.945710000.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2515 9999.9235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.165310000.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.358410000.9156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.586710000.6427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9659 9999.5109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 15  1  0  0  0  0
 15  1  1  6  0  0  0
 14  2  1  1  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 23 24  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 16 25  1  0  0  0  0
 26 22  1  6  0  0  0
 26 13  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001728

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
DAEAPNUQQAICNR-RRKCRQDMSA-N

> <FORMULA>
C10H15N5O9P2

> <MOLECULAR_WEIGHT>
411.2017

> <EXACT_MASS>
411.034500127

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
33.60408616221964

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-3.8208162402226273

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1392558743057477

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7688842589671903

> <JCHEM_PKA_STRONGEST_BASIC>
4.014841097084696

> <JCHEM_POLAR_SURFACE_AREA>
212.36999999999998

> <JCHEM_REFRACTIVITY>
83.43069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dADP

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21326

> <GENERIC_NAME>
dADP

$$$$