Mrv0541 02241222192D          

 22 25  0  0  1  0            999 V2000
   -0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -1.4521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2691   -2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -2.7869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5387   -2.5320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5387   -1.7070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2061   -1.2221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1517   -3.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825   -3.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956   -4.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872   -4.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802   -3.8910    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.2352   -4.6756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3 21  1  0  0  0  0
  3  4  1  0  0  0  0
  4 19  1  0  0  0  0
  5  1  1  0  0  0  0
  3  5  2  0  0  0  0
 22  5  1  0  0  0  0
  6  2  1  0  0  0  0
  4  6  2  0  0  0  0
  7 19  1  1  0  0  0
  8  7  1  0  0  0  0
  7 11  1  0  0  0  0
  9  8  1  0  0  0  0
  9 14  1  1  0  0  0
  9 10  1  0  0  0  0
 10 13  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 17  1  0  0  0  0
 15 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00453

> <DATABASE_NAME>
YMDB

> <SMILES>
O[C@H]1[C@@H](O[C@@H]2COP(O)(=O)O[C@@H]12)N1C=NC2=C(O)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N4O7P/c15-6-7-4(1-19-22(17,18)21-7)20-10(6)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,15H,1H2,(H,17,18)(H,11,12,16)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
DMJWGQPYNRPLGA-KQYNXXCUSA-N

> <FORMULA>
C10H11N4O7P

> <MOLECULAR_WEIGHT>
330.1907

> <EXACT_MASS>
330.036535238

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
27.77697802621541

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aR,6R,7R,7aS)-2,7-dihydroxy-6-(6-hydroxy-9H-purin-9-yl)-hexahydro-2λ⁵-furo[3,2-d][1,3,2]dioxaphosphinin-2-one

> <ALOGPS_LOGP>
-2.10

> <JCHEM_LOGP>
-2.3666930327815794

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.167559961669655

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8400395194078114

> <JCHEM_PKA_STRONGEST_BASIC>
0.056251351026369356

> <JCHEM_POLAR_SURFACE_AREA>
149.04999999999998

> <JCHEM_REFRACTIVITY>
67.57

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclic imp

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00453

> <GENERIC_NAME>
3',5'-cyclic IMP

> <SYNONYMS>
3',5'-Cyclic IMP; cyclic IMP; Inosine 3',5'-cyclic monophosphate; inosine cyclic 3',5'-(hydrogen phosphate)

$$$$