Mrv0541 02231219112D          

 26 28  0  0  1  0            999 V2000
   14.9621  -12.6751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5451  -13.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3421  -13.0456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5560  -12.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9730  -11.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1760  -11.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2914  -11.8747    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
   17.1627  -11.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3479  -10.9303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0262  -12.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1549  -13.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9697  -13.1940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3446  -12.4591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7615  -11.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1595  -12.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6783  -12.9719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4932  -12.8432    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.0121  -13.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8270  -13.3560    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.1231  -12.5859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3459  -13.9974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7893  -12.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9744  -12.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3082  -12.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3438  -13.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5929  -11.2946    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  6  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 10  1  0  0  0  0
 13 15  1  6  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  1  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 19 24  2  0  0  0  0
 12 25  1  1  0  0  0
  6 26  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00901

> <DATABASE_NAME>
YMDB

> <SMILES>
NC1=NC=NC2=C1N=CN2C1C[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-GFCOJPQKSA-N

> <FORMULA>
C10H15N5O9P2

> <MOLECULAR_WEIGHT>
411.2017

> <EXACT_MASS>
411.034500127

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
33.53106332977831

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-4.443842585922507

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.661570593651508

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7720556702648609

> <JCHEM_PKA_STRONGEST_BASIC>
5.006532420272519

> <JCHEM_POLAR_SURFACE_AREA>
212.37

> <JCHEM_REFRACTIVITY>
83.43069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00901

> <GENERIC_NAME>
dADP

> <SYNONYMS>
2'-deoxyadenosine-5'-diphosphate; dADP; deoxyadenosine diphosphate

$$$$