3D structure for 5'-{[4-(aminooxy)butyl](methyl)amino}-5'-deoxy-8-ethenyladenosine (DB08163)

25181315
  -OEChem-10051721153D

55 57  0     1  0  0  0  0  0999 V2000
   -0.8955   -1.9757    1.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301   -4.0666   -0.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7759   -1.9888   -2.4597 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    2.9506   -1.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2146   -0.3435   -0.1062 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044   -1.9849    1.2117 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7061    1.2512   -0.5565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282    0.8265    1.5092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410    3.0949    1.8966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679    3.9769    0.7847 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3276    3.6731   -2.6478 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248   -2.5247    0.9324 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5555   -2.7701   -0.5654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3462   -1.6982   -1.1445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4908   -1.6686   -0.1368 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4452   -1.5279    1.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392   -0.8572    1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603    0.7322    0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3281    0.0173   -0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079   -2.9836    2.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592   -0.0921   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975    1.7098    0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6339    1.0842   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9021   -0.9242   -1.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6618    2.9285    1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5329    1.8797   -1.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    2.0489    2.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0118   -0.7680   -2.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4632   -3.4592    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -2.7365   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1772   -0.7344   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420   -2.4431   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670   -1.3371    2.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2524   -0.5656    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5600   -0.1928    2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7691   -1.2256    1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233   -4.7165   -0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192   -2.0948   -3.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2163   -3.3538    1.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547   -3.8615    2.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2062   -2.5789    3.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512    0.2955   -0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8920   -0.7683   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6633    0.7273    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390    1.7519    0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434   -1.9008   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428    1.2172   -2.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    2.2751   -1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    2.2171    2.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3409   -1.5782   -3.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5742    0.1593   -2.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3308    3.8552    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4483    4.8529    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421    3.9294   -2.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795    2.9476   -3.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 37  1  0  0  0  0
  3 14  1  0  0  0  0
  3 38  1  0  0  0  0
  4 11  1  0  0  0  0
  4 26  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  7 22  1  0  0  0  0
  8 18  2  0  0  0  0
  8 27  1  0  0  0  0
  9 25  1  0  0  0  0
  9 27  2  0  0  0  0
 10 25  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 28  2  0  0  0  0
 24 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08163

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CN(C)CCCCON)O[C@@]([H])(N2C(C=C)=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C17H27N7O4/c1-3-11-22-12-15(18)20-9-21-16(12)24(11)17-14(26)13(25)10(28-17)8-23(2)6-4-5-7-27-19/h3,9-10,13-14,17,25-26H,1,4-8,19H2,2H3,(H2,18,20,21)/t10-,13-,14-,17-/m1/s1

> <INCHI_KEY>
XUKYGMIDWKBMIW-IWCJZZDYSA-N

> <FORMULA>
C17H27N7O4

> <MOLECULAR_WEIGHT>
393.4408

> <EXACT_MASS>
393.212452387

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9814963805895032

> <JCHEM_AVERAGE_POLARIZABILITY>
41.47401616933409

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-(6-amino-8-ethenyl-9H-purin-9-yl)-5-({[4-(aminooxy)butyl](methyl)amino}methyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-0.37689778999999923

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.002332404190573

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.466933584751994

> <JCHEM_PKA_STRONGEST_BASIC>
8.538183604500599

> <JCHEM_POLAR_SURFACE_AREA>
157.79999999999998

> <JCHEM_REFRACTIVITY>
103.88279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 5'-{[4-(aminooxy)butyl](methyl)amino}-5'-deoxy-8-ethenyladenosine (DB08163)

Structure for 5'-{[4-(aminooxy)butyl](methyl)amino}-5'-deoxy-8-ethenyladenosine (DB08163)