Mrv1652303182019232D          

 24 27  0  0  0  0            999 V2000
 9996.4847 9997.8129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9794 9997.5914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2121 9999.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6598 9999.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1077 9998.7225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3627 9997.9378    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1696 9997.7664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1385 9999.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4711 9999.1659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.7260 9998.3813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.5510 9998.3813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.0359 9997.7139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.670510000.2055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.845510000.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5905 9999.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10003.3512 9999.5718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.6808 9999.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.3459 9998.1123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.0995 9997.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.7670 9998.2617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.2580 9998.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.9253 9999.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8059 9999.1659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.3346 9997.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  6  0  0  0
  4  9  1  0  0  0  0
  9  3  1  6  0  0  0
  7 10  1  0  0  0  0
 10  2  1  1  0  0  0
 17 20  2  0  0  0  0
 19 20  1  0  0  0  0
 18 19  2  0  0  0  0
 17 16  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 21 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 21  1  0  0  0  0
 23 15  1  1  0  0  0
 11 23  1  0  0  0  0
  8 23  1  0  0  0  0
  6 24  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB001497

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12COP(O)(=O)O[C@@]1([H])[C@@H](O)[C@@H](O2)N1C=NC2=C1N=CN=C2N

> <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_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
28.42295790219419

> <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-2lambda5-furo[3,2-d][1,3,2]dioxaphosphinin-2-one

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-3.3924794780069596

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.588619397066793

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8292367774944256

> <JCHEM_PKA_STRONGEST_BASIC>
3.9248049140967343

> <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>
(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2,7-dihydroxy-tetrahydro-4H-2lambda5-furo[3,2-d][1,3,2]dioxaphosphinin-2-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001497

> <GENERIC_NAME>
3' 5'-cyclic AMP

$$$$