3D structure for 7-(5-DEOXY-BETA-D-RIBOFURANOSYL)-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE (DB07173)

9842606
  -OEChem-10051720573D

32 34  0     1  0  0  0  0  0999 V2000
   -2.6641   -3.3745    0.4449 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.2169   -0.7555   -1.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858    1.8317    1.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0326    1.5488   -0.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737   -0.2416   -0.2252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0918    1.8633   -0.3935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5029    1.6425   -0.1381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5836   -0.4363    0.2374 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387    0.2431   -0.4172 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1792    0.5396    0.8779 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6229    0.3835    0.4424 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5441   -0.7888   -0.5304 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7399   -2.1373    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609    0.5305   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739   -1.5551   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1512   -0.3044   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6441   -1.6229    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4054    0.3033    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557    2.3300   -0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    1.1214   -1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -0.1942    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    0.2416    1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2600   -0.6871   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175   -2.9477   -0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7369   -2.2139    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933   -2.3066    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799   -2.3308    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    2.4780    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9443    1.3974   -0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4680    3.4009   -0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5453   -1.4380    0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4710    0.0476    0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 28  1  0  0  0  0
  4 11  1  0  0  0  0
  4 29  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  2  0  0  0  0
  6 19  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  2  0  0  0  0
  8 18  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07173

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(C)O[C@@]([H])(N2C=C(I)C3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13IN4O3/c1-4-7(17)8(18)11(19-4)16-2-5(12)6-9(13)14-3-15-10(6)16/h2-4,7-8,11,17-18H,1H3,(H2,13,14,15)/t4-,7-,8-,11-/m1/s1

> <INCHI_KEY>
NTXUAWGNGBSCRS-TZQXKBMNSA-N

> <FORMULA>
C11H13IN4O3

> <MOLECULAR_WEIGHT>
376.1504

> <EXACT_MASS>
376.003233722

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3698331985733628

> <JCHEM_AVERAGE_POLARIZABILITY>
30.26561440769889

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-{4-amino-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-5-methyloxolane-3,4-diol

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
0.6973943833333335

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.041280945656947

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.484233107568398

> <JCHEM_PKA_STRONGEST_BASIC>
5.7899532625476064

> <JCHEM_POLAR_SURFACE_AREA>
106.42000000000002

> <JCHEM_REFRACTIVITY>
77.19040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 7-(5-DEOXY-BETA-D-RIBOFURANOSYL)-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE (DB07173)

Structure for 7-(5-DEOXY-BETA-D-RIBOFURANOSYL)-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE (DB07173)