Mrv0541 02241222192D          

 21 24  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  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 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3 20  1  0  0  0  0
  3  4  1  0  0  0  0
  4 18  1  0  0  0  0
  5  1  1  0  0  0  0
  3  5  2  0  0  0  0
 21  5  1  0  0  0  0
  6  2  1  0  0  0  0
  4  6  2  0  0  0  0
  7 18  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 13  1  1  0  0  0
  9 10  1  0  0  0  0
 10 12  1  6  0  0  0
 10 11  1  0  0  0  0
 12 16  1  0  0  0  0
 14 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00452

> <DATABASE_NAME>
YMDB

> <SMILES>
NC1=C2N=CN([C@H]3C[C@@H]4OP(O)(=O)OC[C@H]4O3)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N5O5P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5-6(19-7)2-18-21(16,17)20-5/h3-7H,1-2H2,(H,16,17)(H2,11,12,13)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
MKMZAENVDZADSW-RRKCRQDMSA-N

> <FORMULA>
C10H12N5O5P

> <MOLECULAR_WEIGHT>
313.2065

> <EXACT_MASS>
313.057605031

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
27.83042554894695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.00

> <JCHEM_LOGP>
-2.908970341306835

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.53996070325955

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.857516571801571

> <JCHEM_PKA_STRONGEST_BASIC>
5.001510161284282

> <JCHEM_POLAR_SURFACE_AREA>
134.61

> <JCHEM_REFRACTIVITY>
68.7788

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3',5'-Cyclic dAMP

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00452

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

> <SYNONYMS>
2'-deoxy cyclic AMP; 2'-deoxyadenosine cyclic 3',5'-(hydrogen phosphate); 3',5'-Cyclic dAMP; 3',5'-cyclic deoxyadenylic acid; 3',5'-cyclic-2'-dAMP

$$$$