Mrv1652309042000142D          

 27 29  0  0  1  0            999 V2000
    2.3016    0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737    0.5296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335    0.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814   -0.7574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069    0.2799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9512    1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115    1.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760    0.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1688   -1.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305    0.7864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503   -0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731   -0.5839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351    0.7898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590   -1.9230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251    0.3146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1684   -0.4660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2091    0.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4355   -1.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301    0.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591    0.0162    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4884    0.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627   -0.8129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627    0.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3174    0.0232    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3243   -0.8095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1501    0.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3243    0.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  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  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  1  0  0  0
 16 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 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
  6  7  2  0  0  0  0
  9 12  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00898

> <DATABASE_NAME>
YMDB

> <SMILES>
NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1

> <INCHI_KEY>
CIKGWCTVFSRMJU-KVQBGUIXSA-N

> <FORMULA>
C10H15N5O10P2

> <MOLECULAR_WEIGHT>
427.2011

> <EXACT_MASS>
427.029414749

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.98723478823068

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-2.518337817879012

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.211180454774107

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.791789653298578

> <JCHEM_PKA_STRONGEST_BASIC>
0.44204991344968037

> <JCHEM_POLAR_SURFACE_AREA>
228.04999999999995

> <JCHEM_REFRACTIVITY>
84.85619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dGDP

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00898

> <GENERIC_NAME>
dGDP

> <SYNONYMS>
2'-Deoxy-GDP; 2'-deoxyguanosine-5'-diphosphate; 5'-dGDP; Deoxyguanosine 5'-diphosphate; Deoxyguanosine diphosphate; deoxyguanosine-diphosphate; dGDP

$$$$