Mrv0541 02231219452D          

 23 25  0  0  1  0            999 V2000
   17.7715  -13.6519    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.8563  -14.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5921  -13.5671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6867  -12.8312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3436  -13.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8532  -16.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177  -15.3666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9509  -13.7367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6501  -19.1330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1452  -16.8191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1452  -18.1469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9356  -17.8955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6501  -16.6580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1503  -13.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4015  -16.0348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4038  -14.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1866  -15.7813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1881  -14.9563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6501  -18.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3646  -17.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3646  -17.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6267  -17.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9356  -17.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  8  2  0  0  0  0
 18  2  1  1  0  0  0
  5 14  1  0  0  0  0
 17  6  1  1  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  9 19  1  0  0  0  0
 15 10  1  6  0  0  0
 10 20  1  0  0  0  0
 10 22  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  2  0  0  0  0
 12 19  1  0  0  0  0
 12 23  2  0  0  0  0
 13 20  2  0  0  0  0
 13 23  1  0  0  0  0
 16 14  1  6  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000511

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
LNQVTSROQXJCDD-KQYNXXCUSA-N

> <FORMULA>
C10H14N5O7P

> <MOLECULAR_WEIGHT>
347.2212

> <EXACT_MASS>
347.063084339

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
29.666717252157685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.14

> <JCHEM_LOGP>
-4.806465728671279

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.964652693952025

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8697766204294437

> <JCHEM_PKA_STRONGEST_BASIC>
4.937921968407116

> <JCHEM_POLAR_SURFACE_AREA>
186.07

> <JCHEM_REFRACTIVITY>
74.0685

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adenosine-3'-phosphate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB03540

> <GENERIC_NAME>
3'-AMP

$$$$