
  Mrv0541 02231219042D          

 27 29  0  0  1  0            999 V2000
    1.7173    0.4769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496    0.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536    0.2281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0007    1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822    0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291   -0.8085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2765    0.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945   -0.5183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8610    1.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8285    0.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2169   -1.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3801    0.2626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1244   -0.5183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1748   -1.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218   -0.6358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4850    0.7360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1645    0.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905   -1.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795   -0.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087   -0.0346    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4346   -0.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122   -0.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122    0.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2604   -0.0311    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2639   -0.8569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0863   -0.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2639    0.7982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  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
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  1  0  0  0
 13 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
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB01341

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
XTWYTFMLZFPYCI-KQYNXXCUSA-N

> <FORMULA>
C10H15N5O10P2

> <MOLECULAR_WEIGHT>
427.2011

> <EXACT_MASS>
427.029414749

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
34.23861479306883

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-5.340860141038681

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.6472263403548766

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7720113115172071

> <JCHEM_PKA_STRONGEST_BASIC>
4.994028626605396

> <JCHEM_POLAR_SURFACE_AREA>
232.59999999999994

> <JCHEM_REFRACTIVITY>
84.94139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adenosine-diphosphate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB01341

> <GENERIC_NAME>
ADP

> <SYNONYMS>
Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP

$$$$
