
  Mrv0541 02231218192D          

 22 25  0  0  1  0            999 V2000
    0.6648    0.5883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009    0.3411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3019    0.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503    1.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550   -0.4038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7797    0.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362    0.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -0.6962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135    1.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800   -0.4038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0348   -1.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341    0.3759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7812    0.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1685   -1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682   -0.9885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2277    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8786   -0.5221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390    0.8528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6733   -0.7345    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473    0.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802   -1.5699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007   -0.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  6  0  0  0
 12 16  1  1  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 14 17  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000020

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
IVOMOUWHDPKRLL-KQYNXXCUSA-N

> <FORMULA>
C10H12N5O6P

> <MOLECULAR_WEIGHT>
329.2059

> <EXACT_MASS>
329.052519653

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
28.217275627189654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-3.8156193828927587

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.588619411090352

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.832885037956573

> <JCHEM_PKA_STRONGEST_BASIC>
4.988744517518146

> <JCHEM_POLAR_SURFACE_AREA>
154.84

> <JCHEM_REFRACTIVITY>
70.2895

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclic adenosine monophosphate

> <JCHEM_VEBER_RULE>
0

$$$$
