Mrv0541 02241201502D          

 39 43  0  0  1  0            999 V2000
   12.0302   -4.8503    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.5134   -4.1817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6927   -4.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6447   -5.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3246   -9.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7742  -10.1956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0311  -10.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8385  -11.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3890  -10.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1320   -9.7506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1964  -10.7040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9268  -11.9692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1740  -12.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6204  -11.6951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7954  -11.6972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3122  -12.3659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5270  -12.1129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5249  -11.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3088  -11.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8562  -10.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033  -11.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4347  -10.6590    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.9179   -9.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9515  -11.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7660  -10.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8502   -9.3551    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.6708   -9.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0294   -9.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9343   -8.5344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6871   -8.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7712   -7.3762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1567   -6.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4904   -6.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3110   -6.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4846   -6.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3167   -5.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3502   -6.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8608  -12.5995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5691  -13.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  6  0  0  0
 17 18  1  0  0  0  0
 17 38  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 31 35  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 35  1  0  0  0  0
  1 36  1  0  0  0  0
  4 34  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB028360

> <DATABASE_NAME>
foodb

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2OC3OP(O)(=O)OC3C2O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N5O16P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-37(24,25)36-38(26,27)31-2-6-9(22)11-15(33-6)35-39(28,29)34-11/h3-6,8-11,14-15,21-23H,1-2H2,(H,24,25)(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9?,10-,11?,14-,15?/m1/s1

> <INCHI_KEY>
NPSPRYXPOGPCPM-PNUFQSOHSA-N

> <FORMULA>
C15H22N5O16P3

> <MOLECULAR_WEIGHT>
621.2804

> <EXACT_MASS>
621.027439217

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
49.45665077153953

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <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}[({[(5R)-2,6-dihydroxy-2-oxo-tetrahydro-2H-2λ⁵-furo[2,3-d][1,3,2]dioxaphosphol-5-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
-6.324328954886622

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9415909556394526

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.350523039338686

> <JCHEM_PKA_STRONGEST_BASIC>
4.996835503117071

> <JCHEM_POLAR_SURFACE_AREA>
306.82

> <JCHEM_REFRACTIVITY>
118.21719999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({[(5R)-2,6-dihydroxy-2-oxo-tetrahydro-2λ⁵-furo[2,3-d][1,3,2]dioxaphosphol-5-yl]methoxy(hydroxy)phosphoryl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028360

> <GENERIC_NAME>
ADP-ribose 1''-2'' cyclic phosphate

$$$$