3D structure for GS 0573 (DB08843)

64988
  -OEChem-10061700083D

32 33  0     0  0  0  0  0  0999 V2000
   -3.5086   -0.7318   -0.4509 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756    1.0494    0.3536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4147   -1.2521   -1.5209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8870   -0.7403   -1.2948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5504   -1.4916    0.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9436    1.7567    0.4516 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761    1.5637   -1.0287 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512   -0.5431    1.1986 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -1.9693    0.0448 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8878   -1.1215   -1.5912 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8840   -2.8366    1.6429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    2.3869    1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802    0.4444    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533    2.3871    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3021    0.3407   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362    2.3956   -0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437    1.0032   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -0.9241   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3580   -1.7175    0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342    1.8358    2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348    3.4098    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816    2.8975    1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3941    2.9176   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658    3.4564   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9009    1.4950    0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941    1.4876   -1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665   -2.0503   -1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2520   -0.3434   -2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363   -2.7152    2.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977   -3.7442    1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3954   -2.2043   -1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3196   -1.5990   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 13  2  0  0  0  0
  8 19  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  2  0  0  0  0
 10 18  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 19  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08843

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC(N)=C2N=CN(CCOCP(O)(O)=O)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N6O4P/c9-6-5-7(13-8(10)12-6)14(3-11-5)1-2-18-4-19(15,16)17/h3H,1-2,4H2,(H2,15,16,17)(H4,9,10,12,13)

> <INCHI_KEY>
XHXFQGAZAVKMFF-UHFFFAOYSA-N

> <FORMULA>
C8H13N6O4P

> <MOLECULAR_WEIGHT>
288.204

> <EXACT_MASS>
288.073589921

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.059186729933646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[2-(2,6-diamino-9H-purin-9-yl)ethoxy]methyl}phosphonic acid

> <ALOGPS_LOGP>
-2.01

> <JCHEM_LOGP>
-4.74620358618081

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.910736289316652

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3647945946445081

> <JCHEM_PKA_STRONGEST_BASIC>
6.016881529653592

> <JCHEM_POLAR_SURFACE_AREA>
162.40000000000003

> <JCHEM_REFRACTIVITY>
67.7626

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-(2,6-diaminopurin-9-yl)ethoxy]methylphosphonic acid

> <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 GS 0573 (DB08843)

Structure for GS 0573 (DB08843)