Mrv0541 08031214102D          

 44 48  0  0  0  0            999 V2000
   -2.6884   10.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404    9.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814   10.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785    9.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886    8.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855    9.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3365    8.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080    9.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064   10.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5375    8.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195    9.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3445    8.7461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265    9.6293    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    9.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    3.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927   10.8303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    1.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826    7.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726    6.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987    7.3315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    5.6367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674    5.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    7.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278    4.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840    8.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377    6.1664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856    6.7795    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827    5.3818    0.0000 P   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
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 18 12  2  0  0  0  0
 19 12  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  2  0  0  0  0
 23  7  2  0  0  0  0
 23 18  1  0  0  0  0
 24  7  1  0  0  0  0
 24 19  2  0  0  0  0
 25  8  2  0  0  0  0
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 26  4  1  0  0  0  0
 26 20  1  0  0  0  0
 27  8  1  0  0  0  0
 27 18  1  0  0  0  0
 27 21  1  0  0  0  0
 28 13  1  0  0  0  0
 29 14  1  0  0  0  0
 30 15  1  0  0  0  0
 31 16  1  0  0  0  0
 32 17  1  0  0  0  0
 33 19  1  0  0  0  0
 38  5  1  0  0  0  0
 39  6  1  0  0  0  0
 40 10  1  0  0  0  0
 40 20  1  0  0  0  0
 41 11  1  0  0  0  0
 41 21  1  0  0  0  0
 43 34  2  0  0  0  0
 43 35  1  0  0  0  0
 43 38  1  0  0  0  0
 43 42  1  0  0  0  0
 44 36  2  0  0  0  0
 44 37  1  0  0  0  0
 44 39  1  0  0  0  0
 44 42  1  0  0  0  0
M  CHG  1  26   1
M  END
> <DATABASE_ID>
M2MDB001805

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC1C(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)[N+]2=CC=CC(=C2)C(O)=N)OC(C1O)N1C=NC2=C1N=CN=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N6O15P2/c22-17(32)9-2-1-3-26(4-9)20-15(30)13(28)10(40-20)5-38-43(34,35)42-44(36,37)39-6-11-14(29)16(31)21(41-11)27-8-25-12-18(27)23-7-24-19(12)33/h1-4,7-8,10-11,13-16,20-21,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1

> <INCHI_KEY>
DGVSIBCCYUVRNA-UHFFFAOYSA-O

> <FORMULA>
C21H27N6O15P2

> <MOLECULAR_WEIGHT>
665.4178

> <EXACT_MASS>
665.100962248

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
57.677033521239935

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{5-[({[({[3,4-dihydroxy-5-(6-hydroxy-9H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl}-3-(C-hydroxycarbonimidoyl)-1λ⁵-pyridin-1-ylium

> <ALOGPS_LOGP>
-1.07

> <JCHEM_LOGP>
-10.224370818227241

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.068727108250191

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8609917645380296

> <JCHEM_PKA_STRONGEST_BASIC>
6.380829721096013

> <JCHEM_POLAR_SURFACE_AREA>
313.46000000000004

> <JCHEM_REFRACTIVITY>
150.21399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(5-{[({[3,4-dihydroxy-5-(6-hydroxypurin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)-3-(C-hydroxycarbonimidoyl)-1λ⁵-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21410

> <GENERIC_NAME>
Nicotinamide hypoxanthine dinucleotide

$$$$