3D structure for 2-Ribofuranosyl-3-Iodo-2,3-Dihydro-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine (DB02416)

17754151
  -OEChem-10051719553D

34 36  0     1  0  0  0  0  0999 V2000
    2.5318   -3.2663    0.7814 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2906   -0.5462    0.9622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0866    2.4447   -0.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6159    2.0662    0.3387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6526   -2.6331   -0.3256 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369   -0.2529    0.6231 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745   -1.6255    0.3117 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4981    1.7397    0.6972 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7162    1.3804   -0.2188 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3347   -0.7400   -1.0980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384    0.4085    0.7331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5850    1.1226   -0.5638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0984    1.0812   -0.5553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3760   -0.2894    0.0452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3986   -1.4071   -0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2315    0.4523    0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283   -1.7518   -0.3045 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1559   -0.4086   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    0.0953   -0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453    2.1300    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2261    1.0998    1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998    0.5781   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5447    1.2503   -1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2985   -0.3102    0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426   -1.5018   -1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1915   -1.2373   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229   -1.8698   -0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267   -1.9948   -1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387    2.8643   -1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5843    1.9773    0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6702   -3.3285   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9984    3.1631    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2928   -1.7364   -0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2338   -0.3322   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 27  1  0  0  0  0
  8 16  2  0  0  0  0
  8 20  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 19  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02416

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(I)NN(C2=NC=NC(N)=C12)[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14IN5O4/c11-7-4-8(12)13-2-14-9(4)16(15-7)10-6(19)5(18)3(1-17)20-10/h2-3,5-7,10,15,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,7+,10-/m1/s1

> <INCHI_KEY>
IPMOTTQXPAXTMS-CKVFBBIQSA-N

> <FORMULA>
C10H14IN5O4

> <MOLECULAR_WEIGHT>
395.1537

> <EXACT_MASS>
395.009047381

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9854603207816484

> <JCHEM_AVERAGE_POLARIZABILITY>
30.166138961979392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-[(3R)-4-amino-3-iodo-1H,2H,3H-pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-0.638560502

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.925787518644507

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.53636631009583

> <JCHEM_PKA_STRONGEST_BASIC>
7.831775039649479

> <JCHEM_POLAR_SURFACE_AREA>
136.99

> <JCHEM_REFRACTIVITY>
98.6483

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 2-Ribofuranosyl-3-Iodo-2,3-Dihydro-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine (DB02416)

Structure for 2-Ribofuranosyl-3-Iodo-2,3-Dihydro-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine (DB02416)