3D structure for 3-[2,6,8-Trioxo-9-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3H-purin-7-yl]propyl dihydrogen phosphate (DB03022)

657023
  -OEChem-11231911213D

50 51  0     1  0  0  0  0  0999 V2000
    6.5564    1.8424    0.8176 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4939    2.2179   -0.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0610    1.4685   -1.6338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3381    1.8108    1.9124 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255    1.1619   -2.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9931    1.4316    0.7733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   -2.9885    0.3861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9857    2.7041    2.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042   -4.4206    1.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3048    0.4138    0.7004 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    2.5190   -0.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9615    2.6751    1.9987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2063   -0.4921   -1.1940 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406   -0.6941   -1.0917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270   -2.5029    0.1203 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472   -3.7128    0.8827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417   -0.0317   -1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482    0.9240   -0.3921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5858    1.0266   -0.3630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8799   -1.6155   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4505   -1.7309   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    0.1422   -1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545   -0.4711   -1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1050    1.9910    0.7203 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0414    0.3860   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830   -2.8460    0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5778    1.7543    1.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567   -3.6052    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333    0.6425   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5141    0.4845   -2.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1960   -0.9040   -1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6910    0.5874    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9845    0.0200   -0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781   -1.4269   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932    0.0567   -2.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9688    3.0317    0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -0.0912    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130    1.3466   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274   -2.3525    0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7268    0.7562    1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2137    1.8741    0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5267    2.1370   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5205   -4.5071    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775   -0.3070   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7154    1.1744   -1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0296    1.3897   -1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6893    2.4245    2.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9218    2.5276    2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2805    0.3799    0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6970    2.9114   -0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  2  0  0  0  0
  2 18  1  0  0  0  0
  2 42  1  0  0  0  0
  3 19  1  0  0  0  0
  3 46  1  0  0  0  0
  4 24  1  0  0  0  0
  4 47  1  0  0  0  0
  5 22  2  0  0  0  0
  6 29  1  0  0  0  0
  7 26  2  0  0  0  0
  8 27  1  0  0  0  0
  8 48  1  0  0  0  0
  9 28  2  0  0  0  0
 10 49  1  0  0  0  0
 11 50  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 13 22  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 20  1  0  0  0  0
 15 28  1  0  0  0  0
 15 39  1  0  0  0  0
 16 26  1  0  0  0  0
 16 28  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 24  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 21 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 27  1  0  0  0  0
 24 36  1  0  0  0  0
 25 29  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03022

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N1C2=C(N(CCCOP(O)(O)=O)C(=O)N2C[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N([H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N4O11P/c18-5-7(20)9(21)6(19)4-17-10-8(11(22)15-12(23)14-10)16(13(17)24)2-1-3-28-29(25,26)27/h6-7,9,18-21H,1-5H2,(H2,25,26,27)(H2,14,15,22,23)/t6-,7-,9+/m1/s1

> <INCHI_KEY>
KPHFGOGGKPGLTM-BHNWBGBOSA-N

> <FORMULA>
C13H21N4O11P

> <MOLECULAR_WEIGHT>
440.2998

> <EXACT_MASS>
440.094444046

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.895589728114935

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-{2,6,8-trioxo-9-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,3,6,7,8,9-hexahydro-1H-purin-7-yl}propoxy)phosphonic acid

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-4.431655946666666

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.690591822133382

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7637754761108921

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9741788129840154

> <JCHEM_POLAR_SURFACE_AREA>
229.43

> <JCHEM_REFRACTIVITY>
101.63239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl)-3-(1,3-dioxoisoindol-2-yl)-N-{2-[(5S)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}propanamide

> <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 3-[2,6,8-Trioxo-9-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3H-purin-7-yl]propyl dihydrogen phosphate (DB03022)

Structure for 3-[2,6,8-Trioxo-9-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3H-purin-7-yl]propyl dihydrogen phosphate (DB03022)