3D structure for (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol (DB07649)

10067695
  -OEChem-10051721063D

49 52  0     1  0  0  0  0  0999 V2000
    2.0472   -1.1003    0.3313 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347   -5.0840    0.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443   -2.2586    0.0678 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9786    1.6061    1.4152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0024    1.1854   -1.4704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123    3.5320   -0.8531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9447    4.4434    1.0488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1087   -2.7936    0.2479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8199   -4.0386   -0.2897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0319   -1.6555   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2721   -3.6070   -0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3059   -2.6334   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4307   -1.4687   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834   -0.0888    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186    1.0404   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1909    0.2664    1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427    2.0987    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581   -1.2380   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5551   -0.0741   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6285    3.3615    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527    2.4481   -1.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3944   -0.1396    0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331    1.0517   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2263    0.9399    1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3652    2.1312   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118    2.0753    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0676   -2.8518    1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3778   -4.3924   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666   -0.7777    0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839   -1.3903   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746   -3.5842   -1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9934   -4.2773   -0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021   -2.6059   -1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9208   -3.4823    0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3859   -1.9709   -0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476   -1.3910   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336   -5.8413    0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8271   -0.2973    1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137   -1.3049   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1405   -2.1721   -0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3792    2.1455    2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937    2.6172   -2.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4134   -1.0185    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769    1.1069   -1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5553    4.3192    1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5517    5.3527    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8853    0.8965    2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3535    3.0155   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8595    2.9158    0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 37  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 41  1  0  0  0  0
  5 15  1  0  0  0  0
  5 21  2  0  0  0  0
  6 20  2  0  0  0  0
  6 21  1  0  0  0  0
  7 20  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07649

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(O)CN(CC2=CNC3=C2N=CN=C3N)C[C@]1([H])CSCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N5OS/c20-19-18-17(22-12-23-19)14(6-21-18)7-24-8-15(16(25)9-24)11-26-10-13-4-2-1-3-5-13/h1-6,12,15-16,21,25H,7-11H2,(H2,20,22,23)/t15-,16+/m1/s1

> <INCHI_KEY>
DIGGNILBPCEZIV-CVEARBPZSA-N

> <FORMULA>
C19H23N5OS

> <MOLECULAR_WEIGHT>
369.484

> <EXACT_MASS>
369.162331073

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9647901034967692

> <JCHEM_AVERAGE_POLARIZABILITY>
40.50873595524172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl}methyl)-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
2.0621738240000003

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.553552890166998

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.46815871776077

> <JCHEM_PKA_STRONGEST_BASIC>
8.383927089408948

> <JCHEM_POLAR_SURFACE_AREA>
91.06

> <JCHEM_REFRACTIVITY>
107.17800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e-02 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 (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol (DB07649)

Structure for (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol (DB07649)