
  Mrv0541 02231218522D          

 27 29  0  0  1  0            999 V2000
   11.9596  -15.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5924  -17.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7812  -15.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1819  -16.2230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7221  -16.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9475  -17.0140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1227  -17.0354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9774  -16.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4019  -16.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8475  -16.2578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2976  -15.9458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9126  -17.2356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3371  -17.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9565  -15.2671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0565  -16.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4496  -17.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6554  -17.7153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6399  -16.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0893  -15.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1039  -15.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4816  -14.9714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4432  -14.3107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5869  -16.4835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5021  -15.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1422  -15.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3646  -16.2083    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.2927  -15.1218    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  6  0  0  0
  1 23  1  0  0  0  0
  2 13  2  0  0  0  0
  2 12  1  0  0  0  0
  3 15  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  1  0  0  0
  7 10  1  0  0  0  0
  7 17  1  1  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 15  1  6  0  0  0
 10 24  1  0  0  0  0
 18 26  1  0  0  0  0
 19 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 27  2  0  0  0  0
 22 27  2  0  0  0  0
 23 26  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB01003

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
IRLPACMLTUPBCL-KQYNXXCUSA-N

> <FORMULA>
C10H14N5O10PS

> <MOLECULAR_WEIGHT>
427.284

> <EXACT_MASS>
427.019898895

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
35.23741944102557

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
-5.762137953703659

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.370196593362065

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0993288262683487

> <JCHEM_PKA_STRONGEST_BASIC>
4.990364441298973

> <JCHEM_POLAR_SURFACE_AREA>
229.43999999999994

> <JCHEM_REFRACTIVITY>
84.06029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adenosine phosphosulfate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB01003

> <GENERIC_NAME>
Adenosine phosphosulfate

> <SYNONYMS>
Adenosine 5'-phosphosulfate; Adenosine 5'-phosphosulphate; Adenosine 5'-sulphatophosphate; Adenosine Phosphosulfate; Adenosine Phosphosulphate; Adenosine sulfatophosphate; Adenylic acid monoanhydride with sulfurate; Adenylic acid monoanhydride with sulfuric acid; Adenylyl sulfate; Adenylyl sulphate; Adenylyl-sulfate; Adenylyl-sulphate; AMPS; APS; Phosphosulfate; Phosphosulphate; Sulfatophosphate

$$$$
