
  Mrv0541 02231218562D          

 31 33  0  0  1  0            999 V2000
    2.4350    1.0263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125   -0.3522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6512    1.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160    1.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6625   -1.1247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2308    0.1401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278    0.8710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    2.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8255   -1.1247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1510   -1.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643   -0.3408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9392    2.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310    1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522   -1.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196   -0.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159    2.1170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429    3.3515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522   -2.6169    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0452   -0.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522   -3.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740   -2.6169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -2.6169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8670   -0.0985    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925   -0.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8670   -0.9202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8670    0.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5144   -0.0985    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5144   -0.9202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3399   -0.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5144    0.7271    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  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  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
M  END
> <DATABASE_ID>
HMDB01134

> <DATABASE_NAME>
hmdb

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

> <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_AVERAGE_POLARIZABILITY>
39.358482869476745

> <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>
-7.107583744874509

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.8491621370980686

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1241110773368126

> <JCHEM_PKA_STRONGEST_BASIC>
4.939492645109458

> <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

> <HMDB_ID>
HMDB01134

> <GENERIC_NAME>
Phosphoadenosine phosphosulfate

> <SYNONYMS>
3'-Phospho-5'-adenylyl sulfate; 3'-Phospho-5'-adenylyl sulphate; 3'-Phosphoadenosine 5'-phosphosulfate; 3'-Phosphoadenosine 5'-phosphosulphate; 3'-Phosphoadenosine-5'-phosphosulfate; 3'-Phosphoadenosine-5'-phosphosulphate; 3'-Phosphoadenylyl sulfate; 3'-Phosphoadenylyl sulphate; 3'-Phosphoadenylyl-sulfate; 3'-Phosphoadenylyl-sulphate; 5-Phosphoadenosine 3-phosphosulfate; 5-Phosphoadenosine 3-phosphosulphate; PAPS; Phosphoadenosine Phosphosulfate; Phosphoadenosine Phosphosulphate

$$$$
