Mrv1652311291723472D          

 18 19  0  0  0  0            999 V2000
 2499.2762 2498.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.4861 2498.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.0169 2499.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.3023 2499.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.4396 2498.6414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.8366 2499.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5513 2499.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.8366 2498.7336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.3985 2500.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.7310 2499.5680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2497.9858 2498.7834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2498.8110 2498.7834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2499.0659 2499.5680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.8690 2500.7465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0440 2500.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.7890 2499.9618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.4565 2499.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.1240 2499.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 17 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11  2  1  6  0  0  0
 10  3  1  1  0  0  0
 12  1  1  6  0  0  0
 18  6  1  0  0  0  0
 17  5  1  0  0  0  0
 13 16  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM018695

> <DATABASE_NAME>
chemdb

> <SMILES>
NC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
RTRQQBHATOEIAF-UUOKFMHZSA-N

> <FORMULA>
C9H14N4O5

> <MOLECULAR_WEIGHT>
258.2313

> <EXACT_MASS>
258.096419578

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.01003697295707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-4-carboxamide

> <ALOGPS_LOGP>
-1.78

> <JCHEM_LOGP>
-2.5583196740000003

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.779224768449037

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.449646702436823

> <JCHEM_PKA_STRONGEST_BASIC>
4.819993469292915

> <JCHEM_POLAR_SURFACE_AREA>
156.84999999999997

> <JCHEM_REFRACTIVITY>
58.269200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acadesine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Acadesine

> <CAS>
2627-69-2

$$$$