Mrv0541 02231216222D          

 27 29  0  0  1  0            999 V2000
   -1.8505    2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955    3.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    4.2713    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857    5.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    4.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    4.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8505    0.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576   -3.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826   -2.0460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  1  0  0  0
 11 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 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
M  CHG  1  21   1
M  END
> <DATABASE_ID>
DB02682

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@@H]([C@H]1O)N1C=NC2=C1N=C[NH+]=C2SP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O10P2S/c15-6-4(1-23-25(17,18)19)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)27-26(20,21)22/h2-4,6-7,10,15-16H,1H2,(H2,17,18,19)(H2,20,21,22)/p+1/t4-,6-,7+,10+/m1/s1

> <INCHI_KEY>
InChIKey=NYBPOGVUIOPXHI-KMPDEGCQSA-O

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
36.509724709232216

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
444.998411434

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C10H15N4O10P2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(2S,3S,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-6-(phosphonosulfanyl)-9H-purin-1-ium

> <ALOGPS_LOGP>
-1.30

> <JCHEM_LOGP>
-5.126686647019836

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MASS>
445.259

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.308074275379056

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8836100024442235

> <JCHEM_PKA_STRONGEST_BASIC>
4.684151329349486

> <JCHEM_POLAR_SURFACE_AREA>
218.82999999999998

> <JCHEM_REFRACTIVITY>
86.20079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[(2S,3S,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-6-(phosphonosulfanyl)purin-1-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02682

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Deamino-6-Deoxy-6thiophosphite-5'-Phosphate Guanosine

$$$$