Mrv1909 11271903242D          

 25 27  0  0  0  0            999 V2000
   -0.8884    2.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029    1.9921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8885    0.7546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740    1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740    1.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105    2.2470    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0955    1.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105    0.9121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    0.1273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3805   -0.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654   -1.2074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6500   -0.9525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3175   -1.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.1275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3175    0.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145   -1.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290   -3.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290   -2.4046    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290   -1.5796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434   -1.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6104   -1.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030    1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175    0.7546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    3.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654    3.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  2  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2 22  1  0  0  0  0
 22  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 21  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 18  1  0  0  0  0
 18 17  2  0  0  0  0
 18 20  1  0  0  0  0
 18 19  1  0  0  0  0
 21 16  1  0  0  0  0
 22 23  1  0  0  0  0
  6 25  1  0  0  0  0
M  CHG  1   6   1
M  END
> <DATABASE_ID>
DB03593

> <DATABASE_NAME>
drugbank

> <SMILES>
C[N+]1=CN([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)C2=C1C(=O)NC(N)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H4-,12,13,14,19,20,21,22)/p+1/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
AOKQNZVJJXPUQA-KQYNXXCUSA-O

> <FORMULA>
C11H17N5O8P

> <MOLECULAR_WEIGHT>
378.2551

> <EXACT_MASS>
378.081474057

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.2759575795769

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium

> <ALOGPS_LOGP>
-2.43

> <JCHEM_LOGP>
-7.1106920452678075

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.2491807475846715

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2757936505013399

> <JCHEM_PKA_STRONGEST_BASIC>
0.27002181625996907

> <JCHEM_POLAR_SURFACE_AREA>
192.74

> <JCHEM_REFRACTIVITY>
80.6867

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(2S)-2-{[(3S)-1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]phenyl}difluoromethylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03593

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01539

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-methyl-5'-guanylic acid

> <SYNONYMS>
7-methylguanosine 5'-(dihydrogen phosphate); 7-methylguanosine 5'-phosphate

$$$$