Adenosine 3',5'-diphosphate.mol
  Mrv0541 02231218192D          

 27 29  0  0  0  0            999 V2000
    0.6401   -0.5743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2240    0.0316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1015   -0.1935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0160    0.6002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8405    0.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5674    1.1836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254    2.3401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4798    1.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3906    1.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735    0.3749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5674    0.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9639    1.0429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891    1.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9969    2.4453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160   -0.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819   -1.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5566   -1.6706    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335    1.3368    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701    1.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731   -2.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314   -1.9542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8402   -0.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969    1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415   -0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463    0.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  2  1  0  0  0  0
  3  1  1  0  0  0  0
  6  9  1  0  0  0  0
 14  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  6  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 10  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  4  6  1  0  0  0  0
  3 16  1  1  0  0  0
  1 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
  2 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 19  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000022

> <DATABASE_NAME>
M2MDB

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

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

> <INCHI_KEY>
WHTCPDAXWFLDIH-KQYNXXCUSA-N

> <FORMULA>
C10H15N5O10P2

> <MOLECULAR_WEIGHT>
427.2011

> <EXACT_MASS>
427.029414749

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
34.306268022238896

> <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)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
-6.13101326820753

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.3663364038397074

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7094467017893198

> <JCHEM_PKA_STRONGEST_BASIC>
4.91717326970375

> <JCHEM_POLAR_SURFACE_AREA>
232.59999999999994

> <JCHEM_REFRACTIVITY>
84.94139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adenosine 3',5'-bisphosphate

> <JCHEM_VEBER_RULE>
0

$$$$
