Mrv1652310011600462D          

 29 31  0  0  1  0            999 V2000
    0.0992   -0.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695   -4.1324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0910   -4.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341   -3.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160   -3.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853   -2.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457   -2.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -3.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2625   -3.9609    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006   -3.0048    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -1.8239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -1.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    0.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  6  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  3  2  0  0  0  0
 12  9  1  0  0  0  0
 13  3  1  0  0  0  0
 13 10  2  0  0  0  0
 14  4  2  0  0  0  0
 14  8  1  0  0  0  0
 15  4  1  0  0  0  0
  7 15  1  1  0  0  0
 15 10  1  0  0  0  0
  5 16  1  1  0  0  0
 22  2  1  0  0  0  0
 23  6  1  0  0  0  0
 23  7  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
 25 19  2  0  0  0  0
 25 24  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  2  0  0  0  0
 26 22  1  0  0  0  0
 26 24  1  0  0  0  0
  5 27  1  6  0  0  0
  6 28  1  1  0  0  0
  7 29  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0001508

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@]1(O)C[C@]([H])(O[C@]1([H])COP(O)(=O)OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <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-XVMARJQXSA-N

> <FORMULA>
C10H15N5O9P2

> <MOLECULAR_WEIGHT>
411.204

> <EXACT_MASS>
411.034501079

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
33.625865580486334

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,5S)-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>
3.1392558743057486

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7688842589671916

> <JCHEM_PKA_STRONGEST_BASIC>
4.014841097084693

> <JCHEM_POLAR_SURFACE_AREA>
212.36999999999995

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001508

> <GENERIC_NAME>
dADP

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

$$$$