3D structure for Guanosine 5'-diphosphate 2':3'-cyclic monophosphate (DB02836)

444825
  -OEChem-12091916023D

45 48  0     1  0  0  0  0  0999 V2000
    0.2136    4.4231   -0.3715 P   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7543   -0.3303    0.7464 P   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6272   -2.8118   -0.3606 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4948    0.4884    0.7884 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0905    3.2458    0.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8431    3.4657   -1.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101    0.3814    0.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1769    4.9620   -1.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614    5.4606    0.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5224   -1.4665   -0.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6618    0.7695   -0.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3503   -0.8442    2.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5739   -3.5574   -1.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0103   -3.5273   -1.7582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3598   -3.7316    0.7484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1610   -2.5851   -0.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -0.3372    0.0278 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9315   -2.2504   -1.0938 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8211   -0.0968    0.9508 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3406   -1.8512    0.3342 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0006   -0.0622    1.7194 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034    2.0246   -0.4037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5209    2.0954   -0.9307 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8835    0.8367    0.5477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3260    1.5091    0.2163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6465    0.9066   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710   -0.7012    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516   -1.3124   -0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740   -1.8638   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698   -2.5128   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0641   -0.7267    0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658    1.9829   -1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304    1.5178   -1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326    1.0762    1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145    2.2528    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772    0.0941   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2762    1.6683   -0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -1.2793   -1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713    5.4862   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    0.7698    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0540    1.5038    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7763    0.8007    2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9460   -0.4173    1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5256   -4.3371   -2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9501   -4.5857    1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 26  1  0  0  0  0
  8 39  1  0  0  0  0
 11 41  1  0  0  0  0
 13 30  2  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 17 24  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 28  2  0  0  0  0
 18 29  1  0  0  0  0
 19 27  1  0  0  0  0
 19 31  1  0  0  0  0
 19 40  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  2  0  0  0  0
 21 31  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 32  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 25 26  1  0  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
 26 37  1  0  0  0  0
 27 29  2  0  0  0  0
 28 38  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02836

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])C1=NC(=O)C2=C(N1[H])N(C=N2)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@]2([H])O[P@](O)(=O)O[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O13P3/c11-10-13-7-4(8(16)14-10)12-2-15(7)9-6-5(26-31(22,23)27-6)3(25-9)1-24-30(20,21)28-29(17,18)19/h2-3,5-6,9H,1H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,11,13,14,16)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
NGYWTCOGOZELRS-UUOKFMHZSA-N

> <FORMULA>
C10H14N5O13P3

> <MOLECULAR_WEIGHT>
505.1651

> <EXACT_MASS>
504.980095095

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.214233569366705

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(3aR,4R,6R,6aR)-6-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-2-hydroxy-2-oxo-tetrahydro-2H-2lambda5-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
-2.6556725197780553

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.7367988089200734

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.2034041916512104

> <JCHEM_PKA_STRONGEST_BASIC>
1.9995202378366985

> <JCHEM_POLAR_SURFACE_AREA>
263.5799999999999

> <JCHEM_REFRACTIVITY>
93.0274

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,6S,9R,11S)-11-(hydroxymethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-6-yl]methyl sulfamate

> <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 Guanosine 5'-diphosphate 2':3'-cyclic monophosphate (DB02836)

Structure for Guanosine 5'-diphosphate 2':3'-cyclic monophosphate (DB02836)