3D structure for 5-(6-Amino-9h-Purin-9-Yl)-4-Hydroxytetrahydrofuran-3-Yl Dihydrogen Phosphate (DB02454)

17753975
  -OEChem-10051719553D

33 35  0     1  0  0  0  0  0999 V2000
    3.3382    1.4405   -0.5901 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053   -1.7438    1.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623    0.4317    0.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549   -2.4391   -1.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982    1.0143   -0.5888 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370    2.8495    0.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6829    1.4726   -1.9399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083   -0.5279    0.5871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6932    1.3411    1.2989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346   -1.3681   -0.9009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3654    0.1238   -0.9502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4635    2.1408    0.3342 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546   -1.2603   -0.6308 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3119   -1.5694    0.4441 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6115   -0.9527    0.1550 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4162   -1.7439    1.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230   -0.4799   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6169    0.5866    1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178    0.6864    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7867    0.9777   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6637   -0.9797   -1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -0.4603   -1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260   -2.5038    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359   -1.2512   -0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334   -1.3128    2.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274   -2.7864    1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227   -2.6242   -1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2501    0.8027    1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572   -1.6405   -2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5104    1.4528   -1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183    3.6610   -0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3844    2.3308   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0336    2.7799    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 17  2  0  0  0  0
 10 21  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  2  0  0  0  0
 12 20  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 21 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02454

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CO[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]1([H])O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N5O6P/c10-7-5-8(12-2-11-7)14(3-13-5)9-6(15)4(1-19-9)20-21(16,17)18/h2-4,6,9,15H,1H2,(H2,10,11,12)(H2,16,17,18)/t4-,6+,9+/m0/s1

> <INCHI_KEY>
IJEJRDCFMFEDGL-AFEQZKEHSA-N

> <FORMULA>
C9H12N5O6P

> <MOLECULAR_WEIGHT>
317.1952

> <EXACT_MASS>
317.052519653

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9578594949650099

> <JCHEM_AVERAGE_POLARIZABILITY>
26.553182630996652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-2.94

> <JCHEM_LOGP>
-4.249012541927191

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.9126169947545595

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8399091978768283

> <JCHEM_PKA_STRONGEST_BASIC>
3.892519581477422

> <JCHEM_POLAR_SURFACE_AREA>
165.83999999999997

> <JCHEM_REFRACTIVITY>
68.106

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e+00 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 5-(6-Amino-9h-Purin-9-Yl)-4-Hydroxytetrahydrofuran-3-Yl Dihydrogen Phosphate (DB02454)

Structure for 5-(6-Amino-9h-Purin-9-Yl)-4-Hydroxytetrahydrofuran-3-Yl Dihydrogen Phosphate (DB02454)