
  Mrv0541 02231218582D          

 36 39  0  0  0  0            999 V2000
   26.9197  -19.8564    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.3410  -19.7095    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.8285  -21.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7922  -19.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7346  -20.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2307  -19.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2513  -20.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1325  -21.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9173  -21.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0942  -20.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6501  -19.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5879  -19.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4034  -20.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4359  -19.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6779  -18.9564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0041  -20.4626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7872  -22.3499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7872  -23.6777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2920  -22.1888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5775  -23.4263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2920  -24.6638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0457  -20.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5596  -20.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8300  -20.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0434  -21.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4982  -20.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6857  -20.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5155  -19.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5060  -20.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8429  -20.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7624  -19.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0065  -22.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2686  -23.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0065  -23.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2920  -23.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5775  -22.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  2  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 28  1  0  0  0  0
  6 30  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 29  1  0  0  0  0
 10 31  1  0  0  0  0
 11 30  1  0  0  0  0
 17 25  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 33  2  0  0  0  0
 18 34  1  0  0  0  0
 19 32  2  0  0  0  0
 19 36  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB01178

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C2N=CN(C3OC(COP(O)(=O)OP(O)(=O)OCC4OC(O)C(O)C4O)C(O)C3O)C2=NC=N1

> <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)

> <INCHI_KEY>
SRNWOUGRCWSEMX-UHFFFAOYSA-N

> <FORMULA>
C15H23N5O14P2

> <MOLECULAR_WEIGHT>
559.3157

> <EXACT_MASS>
559.071673493

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
46.74695058468576

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[(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>
2.671027389204468

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8574331410668954

> <JCHEM_PKA_STRONGEST_BASIC>
4.996693393052916

> <JCHEM_POLAR_SURFACE_AREA>
291.5199999999999

> <JCHEM_REFRACTIVITY>
111.12329999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adp ribose

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB01178

> <GENERIC_NAME>
Adenosine diphosphate ribose

> <SYNONYMS>
(Rib5)ppA; 5-(Adenosine 5'-pyrophosphoryl)-D-ribose; A5'pp5Rib; Adenosine 5'-diphosphoribose; Adenosine diphosphate ribose; AdoPPRib; ADP Ribose; ADP-D-Ribose; ADP-Rib; ADP-Ribose; ADPribose; D-ribofuranos-5-yl-ADP; Ribose adenosine diphosphate; [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[(3,4,5-trihydroxyoxolan-2-yl)methoxy]phosphoryl] hydrogen phosphate

$$$$
