3D structure for 3-(5-amino-7-hydroxy-(1,2,3)triazolo(4,5-d)pyrimidin-2-yl)benzoic acid (DB01906)

448406
  -OEChem-10051719443D

28 30  0     0  0  0  0  0  0999 V2000
   -2.6460    2.7041    0.3124 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7104    0.7717    0.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858    2.3329   -0.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271   -0.5103   -0.5077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958   -1.4644   -0.5087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574    0.7516   -0.2508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5128   -1.2172   -0.1323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2577    1.0381    0.2982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7791   -0.7036    0.2609 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102   -0.7394   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2868   -0.8672   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298    0.5517   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487    0.3048   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532   -2.0210    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4908    0.0743    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9807    1.5346    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952   -2.2514    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139   -1.2038    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4844   -0.2517    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4492    1.1664   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441   -2.4218   -0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307    1.3032   -0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675   -2.8617    0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243   -3.2464    0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486   -1.4277    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0047   -1.6861    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5423   -0.0661    0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    1.5153    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 20  1  0  0  0  0
  2 28  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  7 19  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  2  0  0  0  0
  9 19  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01906

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KNLLRZNGRRRPEW-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
NC1=NC2=NN(N=C2C(O)=N1)C1=CC(=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H8N6O3/c12-11-13-8-7(9(18)14-11)15-17(16-8)6-3-1-2-5(4-6)10(19)20/h1-4H,(H,19,20)(H3,12,13,14,16,18)

> <INCHI_KEY>
KNLLRZNGRRRPEW-UHFFFAOYSA-N

> <FORMULA>
C11H8N6O3

> <MOLECULAR_WEIGHT>
272.2196

> <EXACT_MASS>
272.065788152

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994796723762327

> <JCHEM_AVERAGE_POLARIZABILITY>
25.658560917518464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl}benzoic acid

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
1.1637

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.575046176258429

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8959306716605933

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4051340089553217

> <JCHEM_POLAR_SURFACE_AREA>
140.04000000000002

> <JCHEM_REFRACTIVITY>
81.80789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 3-(5-amino-7-hydroxy-(1,2,3)triazolo(4,5-d)pyrimidin-2-yl)benzoic acid (DB01906)

Structure for 3-(5-amino-7-hydroxy-(1,2,3)triazolo(4,5-d)pyrimidin-2-yl)benzoic acid (DB01906)