Mrv1652308122017292D          

 28 30  0  0  1  0            999 V2000
   -0.1676   -6.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5800   -6.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574   -6.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0699   -6.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4225   -5.4654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9124   -5.4654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9642   -4.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767   -5.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0440   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -5.2519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7892   -4.4673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629   -6.5574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7978   -5.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4546   -5.0777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165   -6.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3076   -7.7388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8840   -6.4081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449   -4.9805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498   -5.2521    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0627   -4.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335   -5.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2370   -4.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   -5.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7947   -5.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0804   -5.2521    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4933   -4.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641   -5.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676   -4.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18  5  1  0  0  0  0
 18  6  1  0  0  0  0
  5  1  1  0  0  0  0
  1  3  1  0  0  0  0
  3  6  1  0  0  0  0
  1  2  1  6  0  0  0
  3  4  1  6  0  0  0
  6 10  1  1  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10  8  1  0  0  0  0
  8 12  1  0  0  0  0
  9  8  2  0  0  0  0
  9 13  1  0  0  0  0
 12 15  2  0  0  0  0
 15 17  1  0  0  0  0
 17 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 19  1  0  0  0  0
  5 23  1  1  0  0  0
M  END
> <DATABASE_ID>
YMDB00257

> <DATABASE_NAME>
YMDB

> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
QGWNDRXFNXRZMB-UUOKFMHZSA-N

> <FORMULA>
C10H15N5O11P2

> <MOLECULAR_WEIGHT>
443.2005

> <EXACT_MASS>
443.024329371

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.739486370128645

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.51

> <JCHEM_LOGP>
-3.7243866562591625

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.3024767112356916

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7094768764485213

> <JCHEM_PKA_STRONGEST_BASIC>
2.553880812380109

> <JCHEM_POLAR_SURFACE_AREA>
248.28

> <JCHEM_REFRACTIVITY>
85.93349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.44e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00257

> <GENERIC_NAME>
Guanosine diphosphate

> <SYNONYMS>
5'-GDP; GDP; Guanosine 5'-(trihydrogen pyrophosphate); Guanosine 5'-diphosphate; Guanosine 5'-pyrophosphate; Guanosine mono(trihydrogen diphosphate); Guanosine pyrophosphate; guanosine-5'-diphosphate; guanosine-diphosphate; ppG

$$$$