3D structure for 9-DEAZAINOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE (DB04753)

5327013
  -OEChem-10051720413D

41 44  0     1  0  0  0  0  0999 V2000
   -3.0269   -2.8437    0.0143 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3342    2.4467   -0.9856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180   -0.2316    0.9518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418    1.1896   -0.2432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4282    5.1926   -0.4787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421   -3.7720   -1.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3149   -2.8906    0.9794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7168   -3.1488    0.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4423   -1.1418    0.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4685    1.0947    0.4124 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127   -1.6176   -0.5579 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7294   -2.5389   -0.2088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0115    1.0489    0.8155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1297    2.0007    0.5025 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1289    1.1302   -0.4300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4907    3.0555   -0.3771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9154   -0.1033    0.3576 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3176    0.8399   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197    4.2661    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235   -1.1820   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9722   -0.3991   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710    1.7553    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945   -0.2327    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671   -1.3034    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4671   -2.6146   -0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4740    1.3196    1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573    2.3909    1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692    0.4224   -1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513    3.3699   -1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6597   -0.1914    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2672    3.9970    1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566    4.7594    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595   -1.1041   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0923   -1.0451   -1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2109    2.8186    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    1.5250    0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130    4.7424   -0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525   -1.8181   -0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449   -3.5927   -0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444   -4.7467   -1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4840   -3.6968    1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1 20  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  5 19  1  0  0  0  0
  5 37  1  0  0  0  0
  6 40  1  0  0  0  0
  7 41  1  0  0  0  0
  9 24  2  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 36  1  0  0  0  0
 11 21  1  0  0  0  0
 11 25  1  0  0  0  0
 11 38  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04753

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H]1O[C@H]([C@@H]2O[C@H](CP(O)(O)=O)O[C@H]12)C1=CNC2=C1NC=NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N3O8P/c17-2-6-11-12(24-7(23-11)3-25(19,20)21)10(22-6)5-1-14-9-8(5)15-4-16-13(9)18/h1,4,6-7,10-12,14,17H,2-3H2,(H,15,16,18)(H2,19,20,21)/t6-,7-,10+,11-,12+/m1/s1

> <INCHI_KEY>
ZOEDLCUBOBTIHG-USQSKNHBSA-N

> <FORMULA>
C13H16N3O8P

> <MOLECULAR_WEIGHT>
373.2552

> <EXACT_MASS>
373.067501015

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1266332236411456

> <JCHEM_AVERAGE_POLARIZABILITY>
32.83165019319176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3aR,4R,6S,6aS)-4-(hydroxymethyl)-6-{4-oxo-1H,4H,5H-pyrrolo[3,2-d]pyrimidin-7-yl}-tetrahydro-2H-furo[3,4-d][1,3]dioxol-2-yl]methyl}phosphonic acid

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-1.9769361093333329

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.14906120825902

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7295573894670104

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3087792478078186

> <JCHEM_POLAR_SURFACE_AREA>
162.7

> <JCHEM_REFRACTIVITY>
81.86189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic 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 9-DEAZAINOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE (DB04753)

Structure for 9-DEAZAINOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE (DB04753)