pyrithiamine pyrophosphate

CHEBI:45395 ·resolve ·ANTIMICROBIAL_UNSPECIFIED ·EXACT SEEDED

A pyridinium ion that is the O-pyrophosphoryl derivative of pyrithiamine. — 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:50334 CHEBI:50334

Chemical structure

Computed structure properties
Molecular formula	C14H21N4O7P2
Charge	1
Average mass	419.291 Da
Monoisotopic mass	419.088 Da
Source	ChEBI
InChIKey	ZHKSTKOYQKNDSJ-UHFFFAOYSA-O

SMILES

Cc1ncc(C[n+]2cccc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1

InChI

InChI=1S/C14H20N4O7P2/c1-10-12(5-7-24-27(22,23)25-26(19,20)21)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8H,5,7,9H2,1-2H3,(H4-,15,16,17,19,20,21,22,23)/p+1

Also called

1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-methylpyridinium (EXACT_SYNONYM)— chebi
pyrithiamine diphosphate (EXACT_SYNONYM)— chebi

Cross-references

Equivalent identifiers for this same structure in other resources.

drugbank:DB04768
pdb-ccd:PYI
reaxys:18817484

Activity roles

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

CHEBI:33281 CHEBI:33281

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:45395`	pyrithiamine pyrophosphate	`antibioticmech:chebi-7b46365bc2`	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.