
  Mrv0541 02231219032D          

 23 26  0  0  1  0            999 V2000
    1.2019    0.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697    0.6774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349    0.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818   -0.6044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980    0.4308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8510    1.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7125    1.5041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817    0.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703   -0.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516   -0.3126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8719    0.9344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7755   -0.4342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3382    0.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1641   -1.8306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2714   -0.3126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0626   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284    0.4655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8619   -0.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3204    0.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650   -0.6461    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9387    0.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7720   -1.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5431   -0.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  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  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  6  0  0  0
 11 17  1  0  0  0  0
 15 18  1  6  0  0  0
 17 19  1  1  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
  6  7  2  0  0  0  0
  9 12  1  0  0  0  0
 15 17  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000570

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@@H]3COP(O)(=O)O[C@H]3[C@H]2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
ZOOGRGPOEVQQDX-UUOKFMHZSA-N

> <FORMULA>
C10H12N5O7P

> <MOLECULAR_WEIGHT>
345.2053

> <EXACT_MASS>
345.047434275

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
29.18621554882084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.98

> <JCHEM_LOGP>
-2.0959093467809238

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.156306471801443

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0500583837133326

> <JCHEM_PKA_STRONGEST_BASIC>
1.413587936272232

> <JCHEM_POLAR_SURFACE_AREA>
170.51999999999998

> <JCHEM_REFRACTIVITY>
71.715

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclic-GMP

> <JCHEM_VEBER_RULE>
0

$$$$
