Mrv0541 02241212582D          

 36 39  0  0  0  0            999 V2000
   -0.2003    9.8029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003    8.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148    8.5654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148    7.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003    7.3279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    7.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    8.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988    8.8204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837    8.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988    7.4855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5537    6.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688    6.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5537    5.3660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2988    4.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918    4.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369    3.6252    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215    3.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477    3.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0181    2.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.6691    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6535    1.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    3.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384    5.6209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0058    5.1360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384    6.4459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0058    6.9309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9230    1.4356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2556    1.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5881    1.4356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8035    1.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    2.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431    0.6510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3582   -0.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6681    0.6510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1530   -0.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7076    1.6906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  1  0  0  0
 27 36  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM026389

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=NC=NC2=C1N=CN2C1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14?,15-/m1/s1

> <INCHI_KEY>
SRNWOUGRCWSEMX-MRUDJCSFSA-N

> <FORMULA>
C15H23N5O14P2

> <MOLECULAR_WEIGHT>
559.3157

> <EXACT_MASS>
559.071673493

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
46.7512970886976

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.80

> <JCHEM_LOGP>
-6.682939690657052

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.671027389204469

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8574331410668954

> <JCHEM_PKA_STRONGEST_BASIC>
4.9966933930529125

> <JCHEM_POLAR_SURFACE_AREA>
291.52

> <JCHEM_REFRACTIVITY>
111.1233

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({hydroxy[(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxyphosphoryl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Adenosine diphosphate-D-ribose

$$$$