3D structure for 2-Amino-7-[2-(2-Hydroxy-1-Hydroxymethyl-Ethylamino)-Ethyl]-1,7-Dihydro-Purin-6-One (DB02391)

445732
  -OEChem-10051719543D

35 36  0     0  0  0  0  0  0999 V2000
   -5.6152   -1.0824   -0.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3643    2.0870    1.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729    1.4697   -1.4633 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311   -1.2769   -0.2235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938   -0.4514   -0.5361 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287   -2.1712    0.9243 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060   -0.2650    0.6513 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110    1.5963   -0.6112 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1716    1.6240    0.2965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740   -1.1711   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -0.5639    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827    0.1365    0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   -0.3466   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2254    0.2162   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4035    1.5170    0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505   -0.9270    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985   -2.3556    0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914    0.9610   -0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9653    1.0034    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4822   -0.5913   -1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8773   -2.1841   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0190   -0.5135    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6754   -1.1777    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1920    0.4096    0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2075   -1.3722   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1667    0.8611   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0135    0.6076    0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4818    1.4816    1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2651    2.1977   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5996   -3.2410    0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6963   -0.6390    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6845   -1.6443   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0356    2.9669    1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9102    1.1734    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562    2.5536   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 32  1  0  0  0  0
  2 15  1  0  0  0  0
  2 33  1  0  0  0  0
  3 18  2  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  2  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 31  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 19  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02391

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC2=C(N(CCNC(CO)CO)C=N2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N6O3/c11-10-14-8-7(9(19)15-10)16(5-13-8)2-1-12-6(3-17)4-18/h5-6,12,17-18H,1-4H2,(H3,11,14,15,19)

> <INCHI_KEY>
XYCDSKWPYZSIDU-UHFFFAOYSA-N

> <FORMULA>
C10H16N6O3

> <MOLECULAR_WEIGHT>
268.2724

> <EXACT_MASS>
268.128388408

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9819646599306892

> <JCHEM_AVERAGE_POLARIZABILITY>
26.23867908504714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-7-{2-[(1,3-dihydroxypropan-2-yl)amino]ethyl}-6,7-dihydro-1H-purin-6-one

> <ALOGPS_LOGP>
-1.81

> <JCHEM_LOGP>
-2.661515032066018

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.74551576859322

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.69862252172708

> <JCHEM_PKA_STRONGEST_BASIC>
8.740940799803024

> <JCHEM_POLAR_SURFACE_AREA>
137.79

> <JCHEM_REFRACTIVITY>
69.21039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.59e+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 2-Amino-7-[2-(2-Hydroxy-1-Hydroxymethyl-Ethylamino)-Ethyl]-1,7-Dihydro-Purin-6-One (DB02391)

Structure for 2-Amino-7-[2-(2-Hydroxy-1-Hydroxymethyl-Ethylamino)-Ethyl]-1,7-Dihydro-Purin-6-One (DB02391)