3D structure for O6-(R)-ROSCOVITINE, R-2-(6-BENZYLOXY-9-ISOPROPYL-9H-PURIN-2-YLAMINO)-BUTAN-1-OL (DB04770)

4369502
  -OEChem-10051720413D

51 53  0     1  0  0  0  0  0999 V2000
   -1.4137    0.9025    0.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7970   -4.6462   -1.3728 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0264    2.1228   -0.0533 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8321   -2.4749   -0.0166 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6203   -0.2720   -0.0400 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258    2.8674    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310   -0.7654    0.0226 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    2.1547   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093   -3.5034    0.0130 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2320    1.0121   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166   -4.8276    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336    1.4952    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525   -1.1217   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -3.6519   -1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0587    2.8083    1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942    2.8089   -1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962    3.2122   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881    0.5514    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370   -4.7215    1.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3560   -0.1621    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183    0.4585    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3319    0.7605    1.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640    0.7307   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6012    1.3388    1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6333    1.3092   -1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2517    1.6132    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.1119   -0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131   -3.2398    0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445   -5.6056    0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879   -5.1686   -0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8050   -2.7425   -0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217   -2.7214   -1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852   -3.9613   -2.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7955    3.8698    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1512    2.7333    1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899    2.3184    2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5796    2.3194   -2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    2.7338   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7283    3.8704   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    4.2281   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035   -4.3665    2.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -4.0412    1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912   -5.7044    2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422   -0.8032   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159   -0.7813    0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862   -4.3476   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8338    0.5533    2.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912    0.5002   -2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0827    1.5762    2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1398    1.5236   -2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2398    2.0639    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 14  1  0  0  0  0
  2 46  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  2  0  0  0  0
  6 12  1  0  0  0  0
  6 17  2  0  0  0  0
  7 13  1  0  0  0  0
  7 18  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 11 19  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 18  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
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  2  0  0  0  0
 23 48  1  0  0  0  0
 24 26  2  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04770

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC)(CO)NC1=NC2=C(N=CN2C(C)C)C(OCC2=CC=CC=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N5O2/c1-4-15(10-25)21-19-22-17-16(20-12-24(17)13(2)3)18(23-19)26-11-14-8-6-5-7-9-14/h5-9,12-13,15,25H,4,10-11H2,1-3H3,(H,21,22,23)/t15-/m1/s1

> <INCHI_KEY>
HGADNQLEUZSUEJ-OAHLLOKOSA-N

> <FORMULA>
C19H25N5O2

> <MOLECULAR_WEIGHT>
355.4341

> <EXACT_MASS>
355.200825069

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0009472588269154902

> <JCHEM_AVERAGE_POLARIZABILITY>
39.44571663629553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-{[6-(benzyloxy)-9-(propan-2-yl)-9H-purin-2-yl]amino}butan-1-ol

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.2623336776666667

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.388376942943287

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.986099627765288

> <JCHEM_PKA_STRONGEST_BASIC>
3.9784903180818225

> <JCHEM_POLAR_SURFACE_AREA>
85.09

> <JCHEM_REFRACTIVITY>
102.41370000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-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 O6-(R)-ROSCOVITINE, R-2-(6-BENZYLOXY-9-ISOPROPYL-9H-PURIN-2-YLAMINO)-BUTAN-1-OL (DB04770)

Structure for O6-(R)-ROSCOVITINE, R-2-(6-BENZYLOXY-9-ISOPROPYL-9H-PURIN-2-YLAMINO)-BUTAN-1-OL (DB04770)