3D structure for 7,8-dihydro-7,7-dimethyl-6-hydroxypterin (DB02278)

3340355
  -OEChem-12011913383D

26 27  0     0  0  0  0  0  0999 V2000
   -3.0726    1.5377   -0.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    2.5634    0.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012   -1.3643   -0.1094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7979    1.3560   -0.0310 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197   -1.4054   -0.0649 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214    0.5635    0.0294 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8138   -1.5687   -0.0241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1920   -0.7087    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0718    0.8206   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206   -0.7295   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289   -1.2252   -1.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7486   -1.0494    1.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3544    0.6144   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705    1.3357    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -0.7400   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8724   -2.3788   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267   -2.3162   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1321   -0.7941   -0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495   -0.9650   -2.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894   -0.6778    2.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7347   -0.5975    1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8474   -2.1327    1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036    2.3677   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755   -2.4175   -0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -2.5772   -0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562   -1.1956    0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 14  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 24  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02278

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])C1=NC(=O)C2=C(N1[H])N([H])C(C)(C)C(=O)N2[H]

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N5O2/c1-8(2)6(15)10-3-4(13-8)11-7(9)12-5(3)14/h1-2H3,(H,10,15)(H4,9,11,12,13,14)

> <INCHI_KEY>
JMLQSLXEUWNWFI-UHFFFAOYSA-N

> <FORMULA>
C8H11N5O2

> <MOLECULAR_WEIGHT>
209.2052

> <EXACT_MASS>
209.091274621

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.90294731299655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-7,7-dimethyl-1,4,5,6,7,8-hexahydropteridine-4,6-dione

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-1.5573845976666665

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.0024971339307

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.192945664051141

> <JCHEM_PKA_STRONGEST_BASIC>
4.979408072219711

> <JCHEM_POLAR_SURFACE_AREA>
108.61

> <JCHEM_REFRACTIVITY>
61.37590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3S)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-oxopentadecyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic 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 7,8-dihydro-7,7-dimethyl-6-hydroxypterin (DB02278)

Structure for 7,8-dihydro-7,7-dimethyl-6-hydroxypterin (DB02278)