3D structure for 3-[(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)METHYL]PHENOL (DB08461)

16750071
  -OEChem-10051721213D

41 43  0     0  0  0  0  0  0999 V2000
   -4.4355    2.4345   -0.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602    0.9134    0.2095 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320    1.1014    0.9192 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083   -0.8743   -0.8436 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118   -3.0336   -0.5514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430   -3.2829    0.6418 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278    2.0797   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742   -0.3869   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511    2.2297   -1.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0294    1.8737    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942    3.4290    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090   -1.1020    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182   -0.1295    1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1486   -0.3245    1.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984   -2.4743    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2758   -0.1765    0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899   -2.2106   -0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443    1.0763    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445   -1.2931    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813    1.2123   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7816   -1.1572   -0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3499    0.0956   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3371    3.1177   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2477    1.3716   -2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632    2.3292   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621    1.7205    1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5458    1.0064    0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6711    2.7447    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1047    3.6583    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015    3.4092    1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617    4.2585    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617    0.4322    2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060   -1.2811    2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6854   -2.6909   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793    1.9472    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610   -2.2864    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -2.9470    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978   -4.2765    0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1531   -2.0279   -1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1588    0.1948   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904    3.0916   -0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 41  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 13  2  0  0  0  0
  4  8  2  0  0  0  0
  4 17  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  2  0  0  0  0
  6 15  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08461

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)N1N=C(CC2=CC(O)=CC=C2)C2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N5O/c1-16(2,3)21-15-13(14(17)18-9-19-15)12(20-21)8-10-5-4-6-11(22)7-10/h4-7,9,22H,8H2,1-3H3,(H2,17,18,19)

> <INCHI_KEY>
QMAIQPBRCNEJAT-UHFFFAOYSA-N

> <FORMULA>
C16H19N5O

> <MOLECULAR_WEIGHT>
297.355

> <EXACT_MASS>
297.158960255

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0006798591271048818

> <JCHEM_AVERAGE_POLARIZABILITY>
31.776509681575078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-({4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl}methyl)phenol

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.345571339666667

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.945911989229476

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.98152952336827

> <JCHEM_PKA_STRONGEST_BASIC>
3.5630174441541023

> <JCHEM_POLAR_SURFACE_AREA>
89.85000000000001

> <JCHEM_REFRACTIVITY>
98.0198

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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-[(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)METHYL]PHENOL (DB08461)

Structure for 3-[(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)METHYL]PHENOL (DB08461)