Mrv1909 11261915042D          

 21 23  0  0  0  0            999 V2000
    1.2856    0.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081    1.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492    2.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083    1.6526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7256   -1.0208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442   -1.6847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508   -0.1959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653   -1.4333    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2508   -2.6708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005    0.4271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0167    1.0954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5028    1.7620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2870    1.5057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2442   -0.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552    1.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363   -0.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363   -1.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508   -1.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653   -0.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797   -1.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525   -0.1859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
 11  2  1  6  0  0  0
 12  3  1  6  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6 17  2  0  0  0  0
  7 16  1  0  0  0  0
  7 19  2  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  1  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 21  1  6  0  0  0
M  CHG  1   8   1
M  END
> <DATABASE_ID>
DB03986

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O[C@H](CO)[C@@H](O)[C@H]1O)C1=C2N=C[N+](C)=C(N)C2=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N5O4/c1-16-3-13-5-6(14-15-7(5)11(16)12)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2H2,1H3,(H2,12,14,15)/p+1/t4-,8-,9-,10+/m1/s1

> <INCHI_KEY>
UHYKIYIKTWEXSX-LFAOKBQASA-O

> <FORMULA>
C11H16N5O4

> <MOLECULAR_WEIGHT>
282.2758

> <EXACT_MASS>
282.120229025

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.149388294463286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-amino-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-6-ium

> <ALOGPS_LOGP>
-3.06

> <JCHEM_LOGP>
-7.267407491138412

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.800888719892486

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.866493224248105

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9580012915045929

> <JCHEM_POLAR_SURFACE_AREA>
141.39000000000001

> <JCHEM_REFRACTIVITY>
68.63309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-homoarginine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03986

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01451

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-methyl-formycin A

> <SYNONYMS>
2-(7-amino-6-methyl-3H-pyrazolo[4,3-d]pyrimidin-3-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol

$$$$