3D structure for 2'-deoxycytidine-2'-deoxyadenosine-3',5'-monophosphate (DB02573)

448286
  -OEChem-11211922143D

62 66  0     1  0  0  0  0  0999 V2000
    0.4051    2.3921   -2.0474 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.7879    0.9274    1.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777   -0.3336    0.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635    1.7561   -1.7876 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    2.2561   -0.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    2.9372    2.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820    1.8524    2.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311    3.9830   -2.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467    1.8104   -3.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6865   -0.4253   -1.9650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9485   -1.1288    1.0078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5131   -0.2826    0.0168 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3057   -3.3277    0.9235 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810   -0.8710   -0.9107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8184   -0.9816   -0.0780 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755   -3.0117   -2.0102 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0389   -5.0592   -1.2312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9730   -1.5486    1.8594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868    1.8886   -0.5120 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0696    2.2839    0.8326 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5771    2.4773    0.9607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2555    0.7460    0.3967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1765    1.6737   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1192    1.0751    0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0330    0.2491    1.4777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2960    0.1592   -0.5990 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5744    2.4626   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335    1.1028    1.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406   -1.5859   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714   -2.2117    1.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5408   -0.4408    1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6785   -0.5581   -0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4749   -2.9513   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6270   -0.8459    2.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -3.6696   -1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8297   -1.1267    1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377   -1.6730   -1.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531    2.8803   -0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    2.9391    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016    3.1871    0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566    0.3726    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6989    2.1393    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5998    2.0800   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0951    0.9189    1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003    0.8211   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1781    0.2132    2.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2181   -0.2589   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    3.4751   -0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0485    1.7448   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486    0.1958    2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263    1.6883    2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4931    3.8195    2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038   -2.1267    2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6501   -0.2174    1.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2510    2.0557    3.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604    4.5691   -2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6590   -0.9678    3.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029   -1.1793   -2.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5789   -5.5591   -1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6214   -5.5525   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8173   -1.7512    1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0136   -1.6702    2.8659 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 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3 22  1  0  0  0  0
  3 26  1  0  0  0  0
  4 19  1  0  0  0  0
  5 27  1  0  0  0  0
  6 21  1  0  0  0  0
  6 52  1  0  0  0  0
  7 28  1  0  0  0  0
  7 55  1  0  0  0  0
  8 56  1  0  0  0  0
 10 32  2  0  0  0  0
 11 25  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 26  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 30  2  0  0  0  0
 13 33  1  0  0  0  0
 14 29  2  0  0  0  0
 14 37  1  0  0  0  0
 15 32  1  0  0  0  0
 15 36  2  0  0  0  0
 16 35  1  0  0  0  0
 16 37  2  0  0  0  0
 17 35  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 18 36  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
 20 39  1  0  0  0  0
 21 24  1  0  0  0  0
 21 40  1  0  0  0  0
 22 28  1  0  0  0  0
 22 41  1  0  0  0  0
 23 26  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 33  1  0  0  0  0
 30 53  1  0  0  0  0
 31 34  2  0  0  0  0
 31 54  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 34 57  1  0  0  0  0
 37 58  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02573

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])C1=NC(=O)N(C=C1)[C@H]1C[C@H](OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=NC3=C(N=CN=C23)N([H])[H])[C@@H](CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N8O9P/c20-13-1-2-26(19(30)25-13)15-4-10(11(5-28)34-15)36-37(31,32)33-6-12-9(29)3-14(35-12)27-8-24-16-17(21)22-7-23-18(16)27/h1-2,7-12,14-15,28-29H,3-6H2,(H,31,32)(H2,20,25,30)(H2,21,22,23)/t9-,10-,11+,12+,14+,15+/m0/s1

> <INCHI_KEY>
LYWWDKIADIGKTH-IDMWBNCISA-N

> <FORMULA>
C19H25N8O9P

> <MOLECULAR_WEIGHT>
540.4238

> <EXACT_MASS>
540.14821095

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
49.01295181765321

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.26

> <JCHEM_LOGP>
-3.1195033578833224

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.88669678354401

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8045978109281433

> <JCHEM_PKA_STRONGEST_BASIC>
4.773215374716562

> <JCHEM_POLAR_SURFACE_AREA>
242.99

> <JCHEM_REFRACTIVITY>
121.8129

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
udp-6-sulfoquinovose

> <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 2'-deoxycytidine-2'-deoxyadenosine-3',5'-monophosphate (DB02573)

Structure for 2'-deoxycytidine-2'-deoxyadenosine-3',5'-monophosphate (DB02573)