3D structure for Deoxycytidylyl-3',5'-guanosine (DB03326)

49866787
  -OEChem-12271908533D

63 67  0     1  0  0  0  0  0999 V2000
   -1.6172   -0.2747   -2.5706 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.3437   -1.6437   -1.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6534    1.9737    1.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848    0.6670   -1.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230   -1.0982   -2.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5814   -4.6642   -1.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520    4.7503    1.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025    0.7498   -3.8051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452   -1.1309   -2.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6541   -1.6959    0.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7200    3.7033    1.7840 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4253   -0.5801    0.3701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8781   -0.3433    1.3774 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2602    1.0906   -0.9592 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641    0.8087    1.9209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8244   -2.7404    1.6375 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711    3.3357   -0.1335 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2299    2.8328   -2.0736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9467   -3.8043    2.5036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100    1.6362   -1.0570 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3471   -2.6802   -1.6567 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6570   -3.6989   -0.5676 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1280   -1.8656   -0.3600 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3514   -2.8682    0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084    2.5831    0.0656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8307    0.9409   -0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5297    0.8805    0.9922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0220   -2.0354   -1.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759    3.9475   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0177    0.6718    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1818   -0.4466    1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313    1.5092    1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5928   -0.2784    1.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5118   -1.6040    1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9152   -1.3592    2.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    2.9332    0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117    2.4608   -1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6122   -2.6629    2.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7997    2.1522   -2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -3.1031   -2.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7808   -4.2331   -0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1069   -2.2536   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0145   -3.4447    1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137   -2.3537    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217    2.7004    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0641   -0.0226   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7009    1.5917   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4474    0.9738    1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802   -1.4953   -0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148   -2.7892   -1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9663    3.8671    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944    4.4443   -0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345   -5.1552   -1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444   -1.2960    1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956    0.6767    1.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    0.4700   -1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8857    5.6153    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338    0.4228   -4.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853   -1.3150    2.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732    2.1493   -2.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9734    3.8025   -2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3830   -4.7157    2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -3.7772    2.8765 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  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3 25  1  0  0  0  0
  3 27  1  0  0  0  0
  4 20  1  0  0  0  0
  5 28  1  0  0  0  0
  6 22  1  0  0  0  0
  6 53  1  0  0  0  0
  7 29  1  0  0  0  0
  7 57  1  0  0  0  0
  8 58  1  0  0  0  0
 10 34  2  0  0  0  0
 11 36  2  0  0  0  0
 12 23  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 27  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 30  1  0  0  0  0
 14 37  1  0  0  0  0
 14 56  1  0  0  0  0
 15 31  2  0  0  0  0
 15 32  1  0  0  0  0
 16 34  1  0  0  0  0
 16 38  2  0  0  0  0
 17 36  1  0  0  0  0
 17 37  2  0  0  0  0
 18 37  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 19 38  1  0  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 29  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 32  2  0  0  0  0
 31 54  1  0  0  0  0
 32 36  1  0  0  0  0
 33 35  2  0  0  0  0
 33 55  1  0  0  0  0
 35 38  1  0  0  0  0
 35 59  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03326

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC(=O)C2=C(N1)N(C=N2)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OC2CC(OC2CO)N2C=CC(N)=NC2=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N8O10P/c20-12-1-2-26(19(31)23-12)14-4-9(10(5-28)35-14)37-38(32,33)34-6-11-8(29)3-13(36-11)27-7-22-15-16(27)24-18(21)25-17(15)30/h1-2,7-11,13-14,28-29H,3-6H2,(H,32,33)(H2,20,23,31)(H3,21,24,25,30)/t8-,9?,10?,11+,13+,14?/m0/s1

> <INCHI_KEY>
OBCJQWSXSLYWHI-GVKYBDNRSA-N

> <FORMULA>
C19H25N8O10P

> <MOLECULAR_WEIGHT>
556.4232

> <EXACT_MASS>
556.143125572

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0920756533752147

> <JCHEM_AVERAGE_POLARIZABILITY>
50.00903991075445

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}({[(2R,3S,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy})phosphinic acid

> <JCHEM_LOGP>
-2.566841488756983

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.996216552656879

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7490509080551633

> <JCHEM_PKA_STRONGEST_BASIC>
4.304190973880553

> <JCHEM_POLAR_SURFACE_AREA>
258.6700000000001

> <JCHEM_REFRACTIVITY>
122.80499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]cyclopentanecarboxamide

> <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 Deoxycytidylyl-3',5'-guanosine (DB03326)

Structure for Deoxycytidylyl-3',5'-guanosine (DB03326)