4H-Imidazo(4,5-c)pyridin-4-one, 1,3a,5,6,7,7a-hexahydro-2-((2-deoxy-2-(2-(formimidoylamino)-N-methylacetamido)-beta-D-gulopyranosyl)amino)-7-hydroxy-5-methyl-, 3'-carbamate
Basic information
- CAS
29266-98-6- Standard SMILES
CN1C[C@@H](O)[C@H]2NC(N[C@@H]3O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]3N(C)C(=O)CN=CN)=N[C@@H]2C1=O- InChIKey
VMULEITVZASJMA-BBLFBTFMSA-N- Molecular formula
- C18H30N8O8
- Average molar mass
- 486.5 g/mol
- Monoisotopic mass
- 486.21865995
Names & identifiers
- Preferred name
- 4H-Imidazo(4,5-c)pyridin-4-one, 1,3a,5,6,7,7a-hexahydro-2-((2-deoxy-2-(2-(formimidoylamino)-N-methylacetamido)-beta-D-gulopyranosyl)amino)-7-hydroxy-5-methyl-, 3'-carbamate
- IUPAC
- [(2R,3R,4S,5R,6R)-6-[[(3aS,7R,7aS)-7-hydroxy-5-methyl-4-oxo-3a,6,7,7a-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl]amino]-5-[[2-(aminomethylideneamino)acetyl]-methylamino]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] carbamate
- English name
- (3aS)-2-[[4-O-(Aminocarbonyl)-2-[[[(iminomethyl)amino]acetyl](methyl)amino]-2-deoxy-β-D-glucopyranosyl]amino]-1,3aβ,5,6,7,7aα-hexahydro-7β-hydroxy-5-methyl-4H-imidazo[4,5-c]pyridin-4-one
- Molecular formula
- C18H30N8O8
- Molecular weight
- 486.48
Names & synonyms
LL-AB 664BD 1229266-98-64H-Imidazo(4,5-c)pyridin-4-one, 1,3a,5,6,7,7a-hexahydro-2-((2-deoxy-2-(2-(formimidoylamino)-N-methylacetamido)-beta-D-gulopyranosyl)amino)-7-hydroxy-5-methyl-, 3'-carbamateRefChem:297553Antibiotic LL-AB 664SCHEMBL29884630DTXSID309518592-Deoxy-4-O-[hydroxy(imino)methyl]-N-(7-hydroxy-5-methyl-4-oxo-3a,4,5,6,7,7a-hexahydro-3H-imidazo[4,5-c]pyridin-2-yl)-2-{[N-(iminomethyl)glycyl](methyl)amino}hexopyranosylamine2-Deoxy-4-O-[hydroxy(imino)methyl]-N-[(3aS,7R,7aS)-7-hydroxy-5-methyl-4-oxo-3a,4,5,6,7,7a-hexahydro-3H-imidazo[4,5-c]pyridin-2-yl]-2-{[N-(iminomethyl)glycyl](methyl)amino}-beta-D-gulopyranosylamineBD-12LL-AB-664
Show more names
(3aS)-2-[[4-O-Aminocarbonyl-2-[[[(iminomethyl)amino]acetyl]methylamino]-2-deoxy-β-D-glucopyranosyl]amino]-1,3aβ,5,6,7,7aα-hexahydro-7β-hydroxy-5-methyl-4H-imidazo[4,5-c]pyridin-4-one
Properties
Computed structural properties
- XLogP
- -5.3
- Topological polar surface area
- 238 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 8
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 856
Physicochemical properties
- Boiling point
- 850.686 · 850.686±75.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.833 · 1.833±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 12.625 · 12.625±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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