3D structure for alpha,beta-Methyleneadenosine 5'-triphosphate (DB02596)

91557
  -OEChem-02132012453D

49 51  0     1  0  0  0  0  0999 V2000
    3.6233   -1.3062   -1.4171 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.1030    1.6140   -0.2037 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.0828    2.1781    1.8725 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0320   -1.2919    0.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299   -4.0246    1.8981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9156   -3.3193    0.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182   -1.5573   -0.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878   -0.5275   -2.5617 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3557   -2.5242   -1.8973 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0195    1.2540    0.9368 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2007    2.1204   -1.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1923    2.5549    0.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585    2.8701    0.8311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539    1.1116    2.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254    3.1301    2.7631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9535   -0.2988   -0.0897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851    1.3846   -1.5538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1934   -0.0918    0.8280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4079    1.7574   -0.2023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4419    3.1428   -1.8977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238   -3.6031    0.5960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6283   -2.7790   -0.0358 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6020   -2.5836    0.7379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4479   -1.4420    0.6668 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5145   -2.5337   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908    0.2730    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2669    0.4055   -1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1899    1.3133   -0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875   -0.0079   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3540    2.0694   -0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2641    0.7116    0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641   -4.4961    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4638   -2.6815   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987   -2.7444    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9426   -1.4195    1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561   -2.2559   -1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907   -3.5057   -0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837   -4.5080    2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211   -4.2173   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528    0.1629   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -0.4489    0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4396    0.1889   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -1.0330   -3.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1272    0.4901    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6568    3.3778   -2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2986    3.6772   -1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7937    3.0118   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618    3.6427    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601    1.4318    3.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 29  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
  2 29  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 21  1  0  0  0  0
  5 38  1  0  0  0  0
  6 22  1  0  0  0  0
  6 39  1  0  0  0  0
  7 25  1  0  0  0  0
  8 43  1  0  0  0  0
 11 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 49  1  0  0  0  0
 16 24  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 27  2  0  0  0  0
 17 28  1  0  0  0  0
 18 26  2  0  0  0  0
 18 31  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  2  0  0  0  0
 20 30  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 32  1  0  0  0  0
 22 24  1  0  0  0  0
 22 33  1  0  0  0  0
 23 25  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 26 28  1  0  0  0  0
 27 40  1  0  0  0  0
 28 30  2  0  0  0  0
 29 41  1  0  0  0  0
 29 42  1  0  0  0  0
 31 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02596

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)CP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1

> <INCHI_KEY>
CAWZRIXWFRFUQB-IOSLPCCCSA-N

> <FORMULA>
C11H18N5O12P3

> <MOLECULAR_WEIGHT>
505.2082

> <EXACT_MASS>
505.016480601

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.322026451988965

> <JCHEM_AVERAGE_POLARIZABILITY>
39.93689467629637

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)methyl](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-6.180237392974632

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.028796689000377

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9690634070546729

> <JCHEM_PKA_STRONGEST_BASIC>
4.928897187124124

> <JCHEM_POLAR_SURFACE_AREA>
269.9

> <JCHEM_REFRACTIVITY>
98.16799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-3-phenyllactic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 alpha,beta-Methyleneadenosine 5'-triphosphate (DB02596)

Structure for alpha,beta-Methyleneadenosine 5'-triphosphate (DB02596)