3D structure for Uridylyl-2'-5'-phospho-adenosine (DB03447)

444053
  -OEChem-12201913403D

63 67  0     1  0  0  0  0  0999 V2000
   -2.4411    0.3398    2.7866 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2676    3.0885   -1.2025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2565   -1.5619   -0.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506    1.1083    1.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407   -0.9996    2.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206    3.7989    1.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643   -4.6495    1.7630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -4.5045   -0.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    3.7904   -1.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827   -0.2301    3.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471    1.1731    3.8256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1754    0.1960   -1.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -2.1517   -4.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270   -1.1534    0.5010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651    0.9141   -1.7023 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0244    0.1362    2.0216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018   -0.9723   -2.8819 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926   -0.6399   -1.4412 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465    0.9657   -0.8920 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4184    1.8692    1.3073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911    1.6433    0.6271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2091    2.9747    1.1630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1160   -2.5414    0.6025 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1168    2.0072   -0.7848 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2044   -3.3861    1.4758 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0612   -3.4610    0.6426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5384    3.5867   -0.0593 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0778   -2.1089   -0.0725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2221   -1.8467    1.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208    3.1786   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476   -0.5210   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0536   -0.7259    1.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0615    0.0618   -1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7413    0.6944   -2.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537    0.2733    0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091   -0.2957   -3.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012   -1.2308   -3.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425    1.0360    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4567    0.1442   -1.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563    0.9341    0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5599    2.8894    2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647   -3.1464   -0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539    2.3628   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   -2.8845    2.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476   -3.6625    1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246    4.6788   -0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -2.2181   -1.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375   -1.2622    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8644   -2.5752    1.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5042    3.5246    0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0483    2.0975   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658    4.6529    1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835   -5.1735    2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -4.4776   -0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460   -1.0605    2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716    1.3660   -2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735    3.5199   -1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5754   -1.5975   -3.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597   -0.4375   -3.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704   -0.6234    4.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8071    0.1132   -2.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2066    2.4139    0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1183    1.9238    2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2 24  1  0  0  0  0
  2 27  1  0  0  0  0
  3 23  1  0  0  0  0
  3 28  1  0  0  0  0
  4 21  1  0  0  0  0
  5 29  1  0  0  0  0
  6 22  1  0  0  0  0
  6 52  1  0  0  0  0
  7 25  1  0  0  0  0
  7 53  1  0  0  0  0
  8 26  1  0  0  0  0
  8 54  1  0  0  0  0
  9 30  1  0  0  0  0
  9 57  1  0  0  0  0
 10 60  1  0  0  0  0
 12 33  2  0  0  0  0
 13 37  2  0  0  0  0
 14 28  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 24  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 32  2  0  0  0  0
 16 35  1  0  0  0  0
 17 33  1  0  0  0  0
 17 37  1  0  0  0  0
 17 58  1  0  0  0  0
 18 31  2  0  0  0  0
 18 39  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  2  0  0  0  0
 20 38  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 40  1  0  0  0  0
 22 27  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 23 29  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  1  0  0  0  0
 26 45  1  0  0  0  0
 27 30  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 35  1  0  0  0  0
 32 55  1  0  0  0  0
 34 36  2  0  0  0  0
 34 56  1  0  0  0  0
 35 38  2  0  0  0  0
 36 37  1  0  0  0  0
 36 59  1  0  0  0  0
 39 61  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03447

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)O[C@@H]4[C@H](O)[C@@H](CO)O[C@H]4N4C=CC(=O)NC4=O)[C@@H](O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N7O12P/c20-15-10-16(22-5-21-15)26(6-23-10)17-13(31)11(29)8(37-17)4-35-39(33,34)38-14-12(30)7(3-27)36-18(14)25-2-1-9(28)24-19(25)32/h1-2,5-8,11-14,17-18,27,29-31H,3-4H2,(H,33,34)(H2,20,21,22)(H,24,28,32)/t7-,8-,11-,12-,13-,14-,17-,18-/m1/s1

> <INCHI_KEY>
QARCCHXXGAIRFS-KPKSGTNCSA-N

> <FORMULA>
C19H24N7O12P

> <MOLECULAR_WEIGHT>
573.4073

> <EXACT_MASS>
573.122055779

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9937566719173146

> <JCHEM_AVERAGE_POLARIZABILITY>
50.2762047300085

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2R,3R,4R,5R)-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.49

> <JCHEM_LOGP>
-5.826674071789729

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.700379491060355

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8180377960241014

> <JCHEM_PKA_STRONGEST_BASIC>
3.9420593830951804

> <JCHEM_POLAR_SURFACE_AREA>
274.17

> <JCHEM_REFRACTIVITY>
122.85509999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 Uridylyl-2'-5'-phospho-adenosine (DB03447)

Structure for Uridylyl-2'-5'-phospho-adenosine (DB03447)