Mrv1652306172221582D
19 20 0 0 1 0 999 V2000
1.9239 2.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 4.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8439 1.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2756 3.7884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2564 3.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5305 3.0038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8631 2.5189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1956 3.0038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2564 4.0588 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
1.6689 1.9642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5890 2.7489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5810 4.3696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3151 2.7489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8631 1.6939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4506 3.7884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0904 3.6594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6596 2.1890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1280 2.1443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3877 3.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 2 1 1 0 0 0
5 1 2 0 0 0 0
6 4 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 5 1 0 0 0 0
10 1 1 0 0 0 0
10 3 2 0 0 0 0
11 3 1 0 0 0 0
11 5 1 0 0 0 0
8 11 1 1 0 0 0
12 2 1 0 0 0 0
6 13 1 6 0 0 0
7 14 1 6 0 0 0
15 4 1 0 0 0 0
15 8 1 0 0 0 0
4 16 1 6 0 0 0
6 17 1 1 0 0 0
7 18 1 1 0 0 0
8 19 1 6 0 0 0
M CHG 1 9 1
M END
> <DATABASE_ID>
MMDBc0055550
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(CO)O[C@@]([H])(N2C=NC=C2[NH3+])[C@]([H])(O)[C@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C8H13N3O4/c9-5-1-10-3-11(5)8-7(14)6(13)4(2-12)15-8/h1,3-4,6-8,12-14H,2,9H2/p+1/t4-,6-,7-,8-/m1/s1
> <INCHI_KEY>
NKYAAYKKNSYIIW-XVFCMESISA-O
> <FORMULA>
C8H14N3O4
> <MOLECULAR_WEIGHT>
216.216
> <EXACT_MASS>
216.097882363
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
29
> <JCHEM_AVERAGE_POLARIZABILITY>
20.690885467216
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazol-5-aminium
> <JCHEM_LOGP>
-2.444810294
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
13.891448544566309
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.454636222858003
> <JCHEM_PKA_STRONGEST_BASIC>
7.908584977736245
> <JCHEM_POLAR_SURFACE_AREA>
115.38000000000001
> <JCHEM_REFRACTIVITY>
59.7936
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazol-4-aminium
> <JCHEM_VEBER_RULE>
0
$$$$