Package name: [(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

Package ID: 2436
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:36
Modified at 2016-09-03 23:09:36


The topology was generated using MOL2FF.

Chemical structure

General view

Detailed view


No citations associated with these parameters.

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

Files and history

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Version 1 created at 2016-09-03

Score 1/5 "These parameters are not validated yet"

Computed validation values

preprocessor output "grompp-compatible"
Created at 2016-09-03 23:09:36 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology TA6-ion-1.itp 0fab22c1857f9344205be0795e26f926236e1469
Structure TA6-ion-1.pdb 4ec35b954a2e500efa446ddf9429255a4b00e790

Compound details

Ligand code TA6
Molecule identifier 38EB96F33AB60305
Displayed name [(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
Canonical IUPAC name [(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
Formula C6H11O9P
Molecular weight 258.12
Charge -2
Number of atoms 27
SMILES C(O[P](=O)([O-])[O-])[C@H]1O[C@](O)(CO)[C@@H](O)[C@H]1O
PubChem CID 9543488
Other names


Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (