Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

5-Ethyl-4a-meth-oxy-1,3-dimethyl-4a,5-dihydro-benzo[g]pteridine-2,4(1H,3H)dione.

ABSTRACT: The title compound, C(15)H(18)N(4)O(3), was formed by the reaction of methanol with 5-ethyl-1,3-dimethyl-alloxazinium perchlorate. Its structure mimics those of possible flavin inter-mediates in flavoenzymes. The heterocyclic rings are substituted with methyl, ethyl and meth-oxy groups. The central tricyclic skeleton is bent due to the presence of an sp(3) C atom. There are weak inter-molecular C-H?O inter-actions in the structure, forming a three-dimensional network.

SUBMITTER: Menova P

PROVIDER: S-EPMC2969355 | biostudies-literature | 2009 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

5-Ethyl-4a-meth-oxy-1,3-dimethyl-4a,5-dihydro-benzo[g]pteridine-2,4(1H,3H)dione.

Ménová Petra P Eigner Václav V Cibulka Radek R Cejka Jan J Dvořáková Hana H

Acta crystallographica. Section E, Structure reports online 20090610 Pt 7

The title compound, C(15)H(18)N(4)O(3), was formed by the reaction of methanol with 5-ethyl-1,3-dimethyl-alloxazinium perchlorate. Its structure mimics those of possible flavin inter-mediates in flavoenzymes. The heterocyclic rings are substituted with methyl, ethyl and meth-oxy groups. The central tricyclic skeleton is bent due to the presence of an sp(3) C atom. There are weak inter-molecular C-H⋯O inter-actions in the structure, forming a three-dimensional network. ...[more]

PMID: 21582825

Similar Datasets

3-Hexadecyl-1,5-dimethyl-1H-1,5-benzo-diazepine-2,4(3H,5H)-dione.

Project description:In the title mol-ecule, C(27)H(44)N(2)O(2), the seven-membered ring adopts a boat-shaped conformation, with two C atoms of the fused benzene ring forming the stern and the methine C atom forming the prow. The hexa-decyl substituent occupies an equatorial position, with the aliphatic chain exhibibiting an extended zigzag conformation.

| S-EPMC3089251 | biostudies-literature

6-(3,5-Dimethyl-benz-yl)-5-ethyl-1-[(2-phenyl-eth-oxy)meth-yl]pyrimidine-2,4(1H,3H)dione.

Project description:In the title pyrimidine derivative, C(24)H(28)N(2)O(3), the uracil unit is essentially planar with an r.m.s. deviation of 0.0054 (1) Å for the eight non-H atoms. The pyrimidine ring is tilted by a dihedral angle of 77.08 (7)° with respect to the aromatic ring of the 3,5-dimethyl-benzyl substituent, whereas it is nearly parallel to the benzene ring of the pheneth-oxy-methyl unit, with a dihedral angle of 8.17 (8)°. An intra-molecular C-H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, mol-ecules are linked by a pair of amide-uracil N-H⋯O hydrogen bonds into an inversion R(2) (2)(8) dimer. These dimers are stacked along the b axis through π-π inter-actions with a centroid-centroid distance of 3.9517 (8) Å. Weak C-H⋯π inter-actions are also present.

| S-EPMC3343994 | biostudies-literature

3,8-Dimethyl-quinazoline-2,4(1H,3H)-dione.

Project description:In the title compound, C(10)H(10)N(2)O(2), all non-H atoms are approximately co-planar with an r.m.s. deviation of 0.016?Å. In the crystal, mol-ecules are linked into inversion dimers by pairs of N-H?O hydrogen bonds. Chains along [010] are buiilt up by ?-? inter-actions [centroid-centroid distance = 3.602?(1)?Å] between the benzene and piperazine rings of adjacent mol-ecules.

| S-EPMC3212315 | biostudies-literature

3-{[3-(4-Meth-oxy-phen-yl)-4,5-dihydro-1,2-oxazol-5-yl]meth-yl}-1,5-dimethyl-1H-1,5-benzodiazepine-2,4(3H,5H)-dione.

Project description:The mol-ecule of the title compound, C(22)H(23)N(3)O(4), features a benzodiazepine fused-ring system whose seven-membered ring adopts a boat-shaped conformation (with the C atoms of the fused-ring as the stern and the methine C atom as the prow). The methyl-ene C atom connected to the methine C atom occupies an equatorial position. The methyl-ene C atom is connected to the five-membered oxazole ring, both of which are disordered over two positions in a 0.634 (4):0.366 (4) ratio. Weak inter-molecular C-H⋯O hydrogen bonding is present in the crystal structure.

| S-EPMC3151967 | biostudies-literature

3-Ethyl-3-hy-droxy-8-meth-oxy-quinoline-2,4(1H,3H)-dione monohydrate.

Project description:In the title hydrate, C(12)H(13)NO(4)·H(2)O, the piperidine ring that is fused to the benzene ring is in a sofa conformation with the chiral C atom lying 0.4084?(18)?Å out of the plane of the nine fused-ring atoms. In the crystal, O-H?O and N-H?O hydrogen bonds link the organic mol-ecules and water mol-ecules into chains running along the b-axis direction. The chains are further connected into layers parallel to the bc plane by ?-? inter-actions between inversion-related benzene rings [centroid-centroid distance = 3.8846?(9)?Å].

| S-EPMC3515289 | biostudies-literature

1-{[(2,3-Dihydro-1H-inden-2-yl)-oxy]meth-yl}quinazoline-2,4(1H,3H)-dione.

Project description:In the title mol-ecule, C(18)H(16)N(2)O(3), the five-membered ring has an envelope conformation, with the substituted C atom deviating by 0.342 (4) Å from the mean plane P calculated for the remainder of the non-H atoms of the 2,3-dihydro-1H-indene fragment. The mean planes of quinazoline-2,4(1H,3H)-dione fragment and P form a dihedral angle of 59.08 (4)°. In the crystal, pairs of N-H⋯O hydrogen bonds link mol-ecules into inversion dimers, and weak C-H⋯O hydrogen bonds and π-π inter-actions between the benzene rings of the quinazoline ring systems [centroid-centroid distance = 3.538 (3) Å] further consolidate the packing.

| S-EPMC3379431 | biostudies-literature

1<i>H</i>-Benzo[<i>g</i>]pteridine-2,4-dione.

Project description:The structure of the title compound, C10H6N4O2, reported by Smalley et al. [(2021). Cryst. Growth Des. 22, 524-534] from powder diffraction data and 15N NMR spectroscopy, is confirmed using low-temperature data from a twinned crystal. The tautomer in the solid state is alloxazine (1H-benzo[g]pteridine-2,4-dione) rather than isoalloxazine (10H-benzo[g]pteridine-2,4-dione). In the extended structure, the mol-ecules form hydrogen-bonded chains propagating in the [01] direction through alternating centrosymmetric R 2 2(8) rings with pairwise N-H⋯O inter-actions and centrosymmetric R 2 2(8) rings with pairwise N-H⋯N inter-actions. The crystal chosen for data collection was found to be a non-merohedral twin (180° rotation about [001]) in a 0.446 (4):0.554 (6) domain ratio.

| S-EPMC9912317 | biostudies-literature

3-{[3-(4-Chloro-phen-yl)-4,5-dihydro-1,2-oxazol-5-yl]meth-yl}-1,5-dimethyl-1H-1,5-benzodiazepine-2,4(3H,5H)-dione.

Project description:The seven-membered ring of the title mol-ecule, C(21)H(20)ClN(3)O(3), adopts a boat-shaped conformation (with the C atoms of the fused-ring as the stern and the methine C atom as the prow). The substituent at the 3-position occupies an equatorial position; its five-membered ring is approximately planar (r.m.s. deviation = 0.081 Å), and is aligned at 14.5 (1)° with respect to the chloro-phenyl ring to which it is connected.

| S-EPMC3052140 | biostudies-literature

6-(Trifluoro-meth-yl)pyrimidine-2,4(1H,3H)-dione monohydrate.

Project description:The title compound, C(5)H(3)F(3)N(2)O(2)·H(2)O, was prepared by the reaction of ethyl 4,4,4-trifluoro-3-oxobutano-ate with urea. In the crystal, the 6-(trifluoro-meth-yl)pyrimidine-2,4(1H,3H)-dione and water mol-ecules are linked by N-H⋯O and O-H⋯O hydrogen bonds. A ring dimer structure is formed by additional inter-molecular N-H⋯O hydrogen bonds.

| S-EPMC3006960 | biostudies-literature

1,5-Dimethyl-3-propargyl-1H-1,5-benzodiazepine-2,4(3H,5H)-dione.

Project description:The asymmetric unit of the title compound, C(14)H(14)N(2)O(2), comprises two independent mol-ecules, which slightly differ in the orientation of the propargyl chain. In both molecules, the diazepine ring adopts a boat conformation with the propargyl-bearing C atom as the prow and the C atoms at the ring junction as the stern. The carbonyl O atom of one independent mol-ecule is hydrogen bonded to the acetyl-enic H atom of the other independent mol-ecule. In the crystal, symmetry-related mol-ecules are linked together by C-H⋯O hydrogen bonds, forming a ribbon-like structure along the c axis.

| S-EPMC3006968 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data