Package name: [(2R,3S,4S,5S,6R)-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl phosphate

Package ID: 1840
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:11
Modified at 2016-09-03 23:08:11


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 23:08:11 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology M6D-ion-1.itp ca63e66473e8b9a52c13a27192cb77e570c29ace
Structure M6D-ion-1.pdb a9d2478f730c0d83e8496315de793d0b80c08980

Compound details

Ligand code M6D
Molecule identifier 287CB114F911EFE0
Displayed name [(2R,3S,4S,5S,6R)-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl phosphate
Canonical IUPAC name [(2R,3S,4S,5S,6R)-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl phosphate
Formula C6H11O9P
Molecular weight 258.12
Charge -2
Number of atoms 27
SMILES C(O[P](=O)([O-])[O-])[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
PubChem CID 72200063
Other names


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