Mrv0541 02231220522D          

 27 29  0  0  1  0            999 V2000
    1.5531   -0.0474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830   -0.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860   -0.2936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8467    0.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    0.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587   -1.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232    0.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -1.0371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7039    0.7719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698   -0.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447   -1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351   -0.2652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2841   -1.0371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7814   -1.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7597   -1.1554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    0.2131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117   -0.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5493   -1.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3306    0.7860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641    0.7955    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927    0.8050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687    1.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687   -0.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7077    1.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4227    0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7124    2.0457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1378    1.2169    0.0000 C   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  2  0  0  0  0
 25 27  1  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>
BMDB0006806

> <DATABASE_NAME>
bmdb

> <SMILES>
CCC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N5O8P/c1-2-7(19)26-27(22,23)24-3-6-9(20)10(21)13(25-6)18-5-17-8-11(14)15-4-16-12(8)18/h4-6,9-10,13,20-21H,2-3H2,1H3,(H,22,23)(H2,14,15,16)/t6-,9-,10-,13-/m1/s1

> <INCHI_KEY>
ZGNGGJLVZZHLQM-ZRFIDHNTSA-N

> <FORMULA>
C13H18N5O8P

> <MOLECULAR_WEIGHT>
403.2845

> <EXACT_MASS>
403.089299089

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
35.814180902665186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <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}(propanoyloxy)phosphinic acid

> <ALOGPS_LOGP>
-1.97

> <JCHEM_LOGP>
-3.958635912124321

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.457192389903962

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8307158715077541

> <JCHEM_PKA_STRONGEST_BASIC>
4.988470688192294

> <JCHEM_POLAR_SURFACE_AREA>
192.13999999999996

> <JCHEM_REFRACTIVITY>
87.84689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propionyl-AMP

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006806

> <GENERIC_NAME>
Propinol adenylate

> <SYNONYMS>
Propionyladenylate

$$$$