News
  • Aug 2018: Initiation.
  • March 2019: Added search by name function.
  • July 2019: Updated Gateway user interface.
1. Input structure format

If you upload a file with one of these extensions, this value will be set automatically.

2. Auxiliary options

If the input structure is a 2D structure, you can check this box to get a 3D project of the structure:

If hydrogen atoms are missing from the structure, you can check this box to add hydrogen atoms:

3. Upload or paste input structure

Upload a structure file (one compound per submit):

File

OR Paste a structure (if a file has been uploaded we process the uploaded file)

You can download an example input file.
4. Submit

Or view an example results page.

Search by name
Search by InChI
Hint: You can use '?' to specify unknown chirality.
InChI Most common names Image
InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) Hypoxanthine
Hypoxanthine
Purine-6-ol
Hypoxanthine
Purine-6-ol

Database Records for Hypoxanthine

Standard InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)

Primary compound name: Hypoxanthine expand_more
GISSMO Entries

GISSMO enables the efficient calculation and refinement of spin system matrices (chemical shift and coupling constants) against experimental 1D-1H NMR spectra of small molecules

bmse000094
CAMP Entries

CAMP is a webserver for computational mapping of MS peaks of a given small molecule to all possible fragments of the compound

JP009501 KNA00471 KNA00472 KNA00473 KNA00569 KNA00570 KNA00571 KO000983 KO000984 KO000985 KO000986 KO000987 KO003073 KO003074 KO003075 KO003076 KO003077 KZ000035 MT000055 OUF00273 PR010165
BMOD Entries

Biomolecular Modeling Database (BMOD) is designed to archive and provide force field parameters of small molecules for different molecular modeling software packages.

BMOD0000000085 BMOD0000003619 BMOD0000028942 BMOD0000039489 BMOD0000040513 BMOD0000040522 BMOD0000041431 BMOD0000041528 BMOD0000042350 BMOD0000042795 BMOD0000043017 BMOD0000043691 BMOD0000043868 BMOD0000044079 BMOD0000045481 BMOD0000045647 BMOD0000045729 BMOD0000045850 BMOD0000045881 BMOD0000045915 BMOD0000046083 BMOD0000046876 BMOD0000048486 BMOD0000114766 BMOD0000328535 BMOD0000353737