Mrv1652306252022142D          

 31 33  0  0  0  0            999 V2000
 9998.5742 9998.2426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.870410000.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.5882 9999.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.301910000.0951    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10001.889410000.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.712410000.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.213110001.0867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.106310000.0947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.020110000.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.443610000.8136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.800610000.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.993710000.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7387 9999.4159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2907 9998.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0977 9998.9744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3527 9999.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.486210000.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8188 9999.6912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.0737 9998.9066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.8987 9998.9066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.1536 9999.6912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.0156 9999.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.729310000.0951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10004.4430 9999.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.316710000.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.139810000.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.3838 9998.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.2039 9998.3259    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10001.6877 9997.6580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.1173 9999.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.8692 9998.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 11 12  2  0  0  0  0
 16 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 10  1  0  0  0  0
  7 11  1  0  0  0  0
 16  8  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 19  1  1  1  0  0  0
 21  2  1  6  0  0  0
 18  8  1  6  0  0  0
  4 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 20 27  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00120

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
GACDQMDRPRGCTN-KQYNXXCUSA-N

> <FORMULA>
C10H15N5O13P2S

> <MOLECULAR_WEIGHT>
507.264

> <EXACT_MASS>
506.986229305

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.26356277423854

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]sulfonic acid

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-5.7470361976147775

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.8553623074051853

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.358629323070134

> <JCHEM_PKA_STRONGEST_BASIC>
3.938960906987655

> <JCHEM_POLAR_SURFACE_AREA>
275.96999999999997

> <JCHEM_REFRACTIVITY>
94.93319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3'-phosphoadenylyl sulfate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00120

> <GENERIC_NAME>
Phosphoadenosine phosphosulfate

> <SYNONYMS>
3'-Phospho-5'-adenylyl sulfate; 3'-Phosphoadenosine 5'-phosphosulfate; 3'-phosphoadenosine-5'-phosphosulfate; 3'-Phosphoadenylyl sulfate; 3'-phosphoadenylyl-sulfate; 5-phosphoadenosine 3-phosphosulfate; PAPS; Phosphoadenosine Phosphosulfate; Phosphoadenosine phosphosulfic acid

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