Mrv0541 02231217532D          

 25 28  0  0  1  0            999 V2000
    5.5251   -1.9861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7046   -1.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2197   -2.5673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992   -2.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143   -3.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637   -1.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486   -1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3691   -1.1461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637   -0.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790   -0.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790   -1.4724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186    0.3922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8337    1.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186    1.7270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0637    2.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    3.1248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032    1.4721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8878    1.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3728    1.0596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8878    0.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032    0.6471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1978    1.0596    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.0228    1.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    0.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    1.8846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 12  9  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 12 21  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  6  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04757

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](CO)[C@H]2O[C@@H](O[C@@H]12)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N5O8P/c12-10-14-7-4(8(18)15-10)13-2-16(7)9-6-5(3(1-17)22-9)23-11(24-6)25(19,20)21/h2-3,5-6,9,11,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,5-,6-,9-,11+/m1/s1

> <INCHI_KEY>
GKAPYWCOOQBBHV-KXSYMAMXSA-N

> <FORMULA>
C11H14N5O8P

> <MOLECULAR_WEIGHT>
375.2313

> <EXACT_MASS>
375.057998961

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.4278695918503899

> <JCHEM_AVERAGE_POLARIZABILITY>
31.865470919885997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3aR,4R,6R,6aR)-4-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-6-(hydroxymethyl)-tetrahydro-2H-furo[3,4-d][1,3]dioxol-2-yl]phosphonic acid

> <ALOGPS_LOGP>
-1.85

> <JCHEM_LOGP>
-1.7620506085616823

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
0.8373704994073766

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.19891961963567456

> <JCHEM_PKA_STRONGEST_BASIC>
7.427109408264173

> <JCHEM_POLAR_SURFACE_AREA>
190.74999999999997

> <JCHEM_REFRACTIVITY>
77.5089

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04757

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
GUANOSINE-2',3'-O-METHYLIDENEPHOSPHONATE

$$$$