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> CDB005095 > <DATABASE_NAME> CDB > <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 > <Cannabis Database ID> CDB005095 > <GENERIC_NAME> Guanosine diphosphate $$$$