Mrv1652305062022372D          

 31 33  0  0  0  0            999 V2000
10000.5138 9997.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.3030 9997.2088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.8107 9999.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.5268 9998.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.2409 9999.0697    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9997.902610001.1322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10003.8281 9999.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.9549 9998.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.6536 9999.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.188110001.5449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.473910001.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.188110002.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.759410001.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.473910002.7811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.902610002.7811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.045010001.1322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.759410002.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.901910000.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1875 9999.8945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1875 9999.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9019 9998.6569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.331410000.3070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6170 9999.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6170 9999.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0459 9999.0696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.0459 9999.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4260 9999.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7586 9998.6656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.0135 9997.8810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.8385 9997.8810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.0934 9998.6656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 18  6  1  0  0  0  0
 23 24  2  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 24  1  0  0  0  0
 23 18  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 29  1  1  1  0  0  0
 28 25  1  6  0  0  0
 30  2  1  1  0  0  0
 31  3  1  6  0  0  0
M  END
> <DATABASE_ID>
M2MDB000340

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1

> <INCHI_KEY>
OFBHPPMPBOJXRT-VWJPMABRSA-N

> <FORMULA>
C14H18N5O11P

> <MOLECULAR_WEIGHT>
463.2934

> <EXACT_MASS>
463.074042955

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.41220188691169

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-4.787805217899403

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.9995025371712996

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.21756713563318

> <JCHEM_PKA_STRONGEST_BASIC>
3.805329410066006

> <JCHEM_POLAR_SURFACE_AREA>
246.68

> <JCHEM_REFRACTIVITY>
96.17579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adenylosuccinic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB01332

> <GENERIC_NAME>
Adenylsuccinic acid

$$$$