3D structure for (2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-2-ol (DB07711)

149790
  -OEChem-10051721073D

43 44  0     1  0  0  0  0  0999 V2000
    0.0731    4.1872   -0.4699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634    0.6767    0.3733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899   -0.6207    1.8946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912   -0.4203   -1.6620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583   -2.3748   -1.1450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4579   -3.0357    1.1002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828    1.7871   -0.1921 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4182    1.6992    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697    0.3755   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880    3.1651    0.1773 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5256    0.3030    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2334   -0.9914   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123   -0.2742   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412    3.3190   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446    0.4463    1.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7164   -1.0841    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0893   -1.0809    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3562   -2.4090   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360   -2.1657    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375   -1.5020   -1.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352    1.6839   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    2.5229   -0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318    1.8273    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5284   -0.4765    0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237    0.2781   -1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6155    3.3351    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5654    0.3983    1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788    1.1557   -0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1366   -1.1153   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032   -1.8380    0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373    3.1660   -1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041    2.6181    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976    4.3346   -0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241    1.0679    2.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8298   -0.9364    1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2613   -0.2690   -0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869    5.0451   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8596   -3.2432    0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2923   -2.5749   -1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4129   -2.4178    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4568   -1.6997   -3.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9947   -3.8171    0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3677   -2.8820    2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 37  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  3 17  1  0  0  0  0
  4 13  2  0  0  0  0
  4 20  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  2  0  0  0  0
  6 19  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07711

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(O)[C@@]([H])(CCCCCC)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/m0/s1

> <INCHI_KEY>
IOSAAWHGJUZBOG-WDEREUQCSA-N

> <FORMULA>
C14H23N5O

> <MOLECULAR_WEIGHT>
277.3653

> <EXACT_MASS>
277.190260383

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00475330716055262

> <JCHEM_AVERAGE_POLARIZABILITY>
31.05171119853438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-2-ol

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.136508428000001

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.55025860179311

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.795960400714558

> <JCHEM_PKA_STRONGEST_BASIC>
3.701033033779173

> <JCHEM_POLAR_SURFACE_AREA>
89.85000000000001

> <JCHEM_REFRACTIVITY>
79.5539

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e-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 (2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-2-ol (DB07711)

Structure for (2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-2-ol (DB07711)