Mrv1718003251822552D          

 44 47  0  0  0  0            999 V2000
    0.6269    2.2550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    1.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0876    0.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268   -0.2199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413    0.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413    1.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259    1.2724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109    0.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259   -0.0623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809   -0.8472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8959   -1.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808   -2.1821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1654   -1.9271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8329   -2.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1655   -1.1021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8329   -0.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008   -2.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863   -4.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863   -3.3792    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863   -2.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1280   -2.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425   -4.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425   -3.3792    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425   -2.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -2.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714   -4.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859   -2.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714   -3.3792    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714   -2.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258   -2.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020    1.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204    2.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079    1.2539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0204    0.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245    1.9661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8495    1.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760    2.5822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6895    3.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040    3.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8329    3.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1184    3.3792    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1184    4.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875    1.0176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2 44  1  0  0  0  0
  2  6  1  0  0  0  0
 44  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 30  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 17 19  1  0  0  0  0
 19 18  2  0  0  0  0
 19 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 23 22  2  0  0  0  0
 23 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 28  1  0  0  0  0
 28 26  2  0  0  0  0
 28 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 17  1  0  0  0  0
 32 37  1  0  0  0  0
 32 31  1  0  0  0  0
 37 35  1  0  0  0  0
 35 33  1  0  0  0  0
 33 31  1  0  0  0  0
 44 31  1  0  0  0  0
 33 34  1  6  0  0  0
 35 36  1  6  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 42  1  0  0  0  0
 42 40  2  0  0  0  0
 42 41  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01661

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN(C1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C2=N

> <INCHI_IDENTIFIER>
InChI=1S/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,25,26,27)(H2,28,29,30)/t5-,6-,8-,9-,10-,11-,14?,15-/m1/s1

> <INCHI_KEY>
RKNHJBVBFHDXGR-MRUDJCSFSA-N

> <FORMULA>
C15H25N5O20P4

> <MOLECULAR_WEIGHT>
719.2755

> <EXACT_MASS>
719.004334313

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
57.34493668183726

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2R,3S,4R,5R)-5-{1-[(3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-6-imino-6,9-dihydro-1H-purin-9-yl}-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-5.04753649866765

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.5759885079348317

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0957958166376436

> <JCHEM_PKA_STRONGEST_BASIC>
0.5951509671412816

> <JCHEM_POLAR_SURFACE_AREA>
383.2300000000001

> <JCHEM_REFRACTIVITY>
144.28969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Phosphoribosyl-ATP

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01661

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02665

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(5-phospho-D-ribosyl)-ATP

> <SYNONYMS>
Phosphoribosyl ATP

$$$$