toxoflavin

CHEBI:80729 ·resolve ·ANTIBACTERIAL ·EXACT SEEDED

A pyrimidotriazine that is 1,6-dimethyl-1,5,6,7-tetrahydropyrimido[5,4-e][1,2,4]triazine with oxo groups at positions 5 and 7. — ChEBI

Machine-generated and unreviewed. Identity, structure and cross-references come straight from ChEBI's and CARD's own data; no curator has signed off on this record yet.

Classification

Strictly broader compounds or drug classes this molecule belongs to.

CHEBI:131697 CHEBI:131697
CHEBI:36586 CHEBI:36586

Chemical structure

Computed structure properties
Molecular formula	C7H7N5O2
Charge	0
Average mass	193.166 Da
Monoisotopic mass	193.05997 Da
Source	ChEBI
InChIKey	SLGRAIAQIAUZAQ-UHFFFAOYSA-N

SMILES

Cn1ncnc2c(=O)n(C)c(=O)nc1-2

InChI

InChI=1S/C7H7N5O2/c1-11-6(13)4-5(10-7(11)14)12(2)9-3-8-4/h3H,1-2H3

Also called

1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione (EXACT_SYNONYM)— chebi
1,6-dimethylpyrimido(5,4-e)-as-triazine-5,7(1H,6H)-dione (EXACT_SYNONYM)— chebi
1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (EXACT_SYNONYM)— chebi
1-methylreumycin (EXACT_SYNONYM)— chebi
NC72 (EXACT_SYNONYM)— chebi
NSC67078 (EXACT_SYNONYM)— chebi
PKF118-310 (EXACT_SYNONYM)— chebi
toxoflavine (EXACT_SYNONYM)— chebi
xanthothricin (EXACT_SYNONYM)— chebi
xanthotricin (EXACT_SYNONYM)— chebi

Cross-references

Equivalent identifiers for this same structure in other resources.

cas:84-82-2
kegg.compound:C16789
metacyc.compound:CPD-21056
reaxys:21014
wikipedia.en:Toxoflavin

Activity roles

Every antimicrobial role a source asserts for this compound — the unreduced evidence behind its antimicrobial_class.

CHEBI:33282 CHEBI:33282

Source concepts

Every upstream concept that resolved to this record. The merge is the product: this is what shows ChEBI and CARD are describing the same structure.

Upstream concepts merged into this record
Source	Native ID	Label	Minted CURIE	Version
CHEBI	`CHEBI:80729`	toxoflavin	`antibioticmech:chebi-d147215046`	2026-08-30

Curation history

SEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Seeded from data/raw/ inventories (CHEBI)
RESEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Re-seeded from updated data/raw/ inventories
RESEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Re-seeded from updated data/raw/ inventories

Provenance

Seeded by scripts/seed_from_sources.py from the committed inventories in data/raw/. View the record.