Mrv1652309042000192D          

 19 20  0  0  1  0            999 V2000
   11.1262   -7.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5388   -9.1687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9512   -9.8831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7137   -9.1687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3013   -9.8831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4588   -8.3841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7442   -7.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0297   -8.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2047   -7.5591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3797   -8.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2047   -8.3841    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.2047   -9.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7937   -8.3841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2247   -6.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3070   -8.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5082   -7.9715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7499   -7.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4574   -7.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7429   -6.7358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  6  4  1  0  0  0  0
  4  2  1  0  0  0  0
  2 13  1  0  0  0  0
  2  3  1  6  0  0  0
  4  5  1  6  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 16  1  1  0  0  0
 14 18  2  0  0  0  0
 14 17  1  0  0  0  0
 18 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000306

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC1=CN=CN1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/t4-,6-,7-,8-/m1/s1

> <INCHI_KEY>
PDACUKOKVHBVHJ-XVFCMESISA-N

> <FORMULA>
C8H14N3O7P

> <MOLECULAR_WEIGHT>
295.1864

> <EXACT_MASS>
295.056936329

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.794972713182858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(5-amino-1H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.27

> <JCHEM_LOGP>
-4.327418831734291

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.2410837736851414

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2247155782015908

> <JCHEM_PKA_STRONGEST_BASIC>
7.91802533324912

> <JCHEM_POLAR_SURFACE_AREA>
160.29

> <JCHEM_REFRACTIVITY>
60.4357

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-aminoimidazole ribotide

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB01235

> <GENERIC_NAME>
5-Aminoimidazole ribonucleotide

$$$$