Carboxyethyllumazine
Basic information
- CAS
29161-67-9- Standard SMILES
O=C(O)CCc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O- InChIKey
PTYCEIBBGGLADD-PJKMHFRUSA-N- Molecular formula
- C14H18N4O9
- Average molar mass
- 386.31 g/mol
- Monoisotopic mass
- 386.10737816
Names & identifiers
- Preferred name
- Carboxyethyllumazine
- IUPAC
- 3-[2,4,7-trioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-6-yl]propanoic acid
- English name
- 6-(2-Carboxyethyl)-7-oxo-8-(1-deoxo-D-ribose-1-yl)-7,8-dihydropteridine-2,4(1H,3H)-dione
- Molecular weight
- 0
Names & synonyms
CARBOXYETHYLLUMAZINE29161-67-93-{2,4,7-trioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,2,3,4,7,8-hexahydropteridin-6-yl}propanoic acid3-(2,4,7-trioxo-8-((2S,3S,4R)-2,3,4,5-tetrahydroxypentyl)-1,2,3,4,7,8-hexahydropteridin-6-yl)propanoic acidRefChem:333565Putidolumazine3-(7-HYDROXY-8-RIBITYLLUMAZINE-6-YL) PROPIONIC ACID6-Carboxyethyl-7-oxo-8-D-ribityllumazine3-[8-((2S,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL)-2,4,7-TRIOXO-1,3,8-TRIHYDROPTERIDIN-6-YL]PROPANOIC ACID1-[6-(2-carboxyethyl)-2,4,7-trioxo-1,3,4,7-tetrahydropteridin-8(2h)-yl]-1-deoxy-d-ribitolLQ7K22HS5KRLP
Show more names
6-Carboxyethyl-7-oxo-8-ribityllumazine1,2,3,4,7,8-Hexahydro-2,4,7-trioxo-8-(1-deoxy-D-ribitol-1-yl)pteridine-6-propionic acid6-(2-Carboxyethyl)-7-oxo-8-(1-deoxo-D-ribose-1-yl)-7,8-dihydropteridine-2,4(1H,3H)-dione1-[6-(2-Carboxyethyl)-1,3,4,7-tetrahydro-2,4,7-trioxopteridin-8(2H)-yl]-1-deoxy-D-ribitol8-[(2S,3S,4R)-2,3,4,5-Tetrahydroxypentyl]-2,4,7-trioxo-1,2,3,4,7,8-hexahydropteridine-6-propionic acid
orb3143384SCHEMBL21524595SCHEMBL29884093DTXSID00951760TYD-02703DB03883DB042623-[2,4,7-trioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-6-yl]propanoic acid
Database identifiers
- CAS
29161-67-9- PubChem CID
- 185679
- DTXSID
DTXSID00951760- UNII
- LQ7K22HS5K
- Nikkaji
- J1.895.200I、J20.753E
Properties
Computed structural properties
- XLogP
- -4.7
- Topological polar surface area
- 209 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 8
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 732
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Chemistry & industry
Applications
UsesPhotolumazine I(PLI) is a vitamin B-based hapten.Photolumazine Icanactivates Mucosal-associated Invariant T clones[1].
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Related reactions
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Compound notes
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