Mrv1652308122017462D          

 27 29  0  0  0  0            999 V2000
 9999.2872 9998.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.587510000.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.3025 9999.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.017510000.1247    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10002.606310000.8397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.7325 9999.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.430810000.8397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.705410000.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4505 9999.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0026 9998.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8095 9999.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0645 9999.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.512410000.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.818110000.1240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.732010000.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.925110001.1161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.153310000.8433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.199910000.2050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5325 9999.7200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.7874 9998.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.6124 9998.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.8673 9999.7200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.0974 9998.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.9178 9998.3547    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10001.8330 9999.1740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4019 9997.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.5852 9998.8391    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
  4  7  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 15 16  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
  8 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 20  1  1  1  0  0  0
 22  2  1  6  0  0  0
 19 14  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 21 23  1  1  0  0  0
M  END
> <DATABASE_ID>
YMDB00349

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
WHTCPDAXWFLDIH-KQYNXXCUSA-N

> <FORMULA>
C10H15N5O10P2

> <MOLECULAR_WEIGHT>
427.2011

> <EXACT_MASS>
427.029414749

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.284901391907525

> <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}phosphonic acid

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
-4.800569399208871

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.3803079575190602

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7047720713348022

> <JCHEM_PKA_STRONGEST_BASIC>
3.9159304731893356

> <JCHEM_POLAR_SURFACE_AREA>
232.59999999999994

> <JCHEM_REFRACTIVITY>
84.94139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adenosine 3',5'-bisphosphate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00349

> <GENERIC_NAME>
Adenosine 3',5'-diphosphate

> <SYNONYMS>
3-Phosphoadenosine 5-phosphate; 3,5-ADP; 3,5-Diphosphoadenosine; 3'-Phosphoryl-AMP; 5-(dihydrogen phosphate) 3-Adenylate; 5-(dihydrogen phosphate)3'-Adenylic acid; Adenosine 3,5-bis; Adenosine 3,5-bisphosphate; Adenosine 3,5-diphosphic acid; adenosine 3',5'-bisphosphate

$$$$