Browse
Submit Data
Databases
API
Help

Dataset Information

17 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

6-Amino-1,3-dimethyl-5-[(E)-2-(methyl-sulfan-yl)benzyl-idene-amino]-pyrimidine-2,4(1H,3H)-dione-1,3,7,9-tetra-methyl-pyrimido[5,4-g]pteridine-2,4,6,8-tetrone (1/1).

ABSTRACT: In the title co-crystal, C(12)H(12)N(6)O(4)·C(14)H(16)N(4)O(2)S, both mol-ecules are essentially planar [maximum deviations = 0.129?(1) and 0.097?(1)?Å, respectively]. The tricyclic and Schiff base mol-ecules are alternately stacked along the a axis and are linked by ?-? inter-actions with centroid-centroid distances of 3.5170?(16) and 3.6576?(17)?Å. An intra-molecular C-H?O hydrogen bond and a C-H?S contact occur in the Schiff base molecule. In the crystal, N-H?O, N-H?N and C-H?O hydrogen bonds lead to the formation of a three-dimensional network.

SUBMITTER: Booysen IN

PROVIDER: S-EPMC3414272 | biostudies-other | 2012 Aug

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

6-Amino-1,3-dimethyl-5-[(E)-2-(methyl-sulfan-yl)benzyl-idene-amino]-pyrimidine-2,4(1H,3H)-dione-1,3,7,9-tetra-methyl-pyrimido[5,4-g]pteridine-2,4,6,8-tetrone (1/1).

Booysen Irvin N IN Ismail Muhammed B MB Akerman Matthew P MP

Acta crystallographica. Section E, Structure reports online 20120704 Pt 8

In the title co-crystal, C(12)H(12)N(6)O(4)·C(14)H(16)N(4)O(2)S, both mol-ecules are essentially planar [maximum deviations = 0.129 (1) and 0.097 (1) Å, respectively]. The tricyclic and Schiff base mol-ecules are alternately stacked along the a axis and are linked by π-π inter-actions with centroid-centroid distances of 3.5170 (16) and 3.6576 (17) Å. An intra-molecular C-H⋯O hydrogen bond and a C-H⋯S contact occur in the Schiff base molecule. In the crystal, N-H⋯O, N-H⋯N and C-H⋯O hydrogen bonds ...[more]

PMID: 22904805

Similar Datasets

6-Amino-1,3-dimethyl-5-[(E)-2-(methyl-sulfan-yl)benzyl-idene-amino]-pyrimidine-2,4(1H,3H)-dione.

Project description:The title compound, C(14)H(16)N(4)O(2)S, is a Schiff base derivative of 2-(methyl-sulfan-yl)benzaldehyde. The configuration about the C=N double bond is E. The heterocyclic ring is essentially planar (τ = 3.1°) and makes a dihedral angle of 12.24 (7)° with the benzene ring. An intra-molecular N-H⋯S hydrogen bond is observed. In the crystal, N-H⋯O and C-H⋯O hydrogen bonds link mol-ecules into layers perpendicular to [101]. The closest distance between the centroids of two heterocyclic rings was found to be 3.5268 (8) Å.

| S-EPMC3151916 | biostudies-literature

A second monoclinic polymorph of 6-amino-1,3-dimethyl-5-[(E)-2-(methyl-sulfan-yl)benzyl-idene-amino]-pyrimidine-2,4(1H,3H)-dione.

Project description:A new monoclinic form of the title compound, C(14)H(16)N(4)O(2)S, has been identified unexpectedly during an attempt to synthesize a coordination compound. The heterocyclic ring is essentially planar (r.m.s. deviation = 0.005?Å) and makes a dihedral angle of 8.77?(5)° with the benzene ring. This is in contrast to 12.24?(7)° reported for the first monoclinic polymorph [Booysen et al. (2011 ?). Acta Cryst. E67, o1592]. An intra-molecular N-H?S hydrogen bond is observed. In the crystal, inter-molecular N-H?O hydrogen bonds link the mol-ecules into zigzag chains along the b axis. The closest distance between the centroids of symmetry-related heterocyclic rings is 3.5161?(6)?Å.

| S-EPMC3213476 | biostudies-literature

6-[(Dimethyl-amino)methyl-ene-amino]-1,3-dimethyl-pyrimidine-2,4(1H,3H)-dione dihydrate.

Project description:Uracil, the pyrimidine nucleobase, which combined with adenine forms one of the major motifs present in the biopolymer RNA, is also involved in the self-assembly of RNA. In the title compound, C(9)H(14)N(4)O(2)·2H(2)O, the asymmetric unit contains one dimethyl-amino-uracil group and two water mol-ecules. The plane of the N=C-NMe(2) side chain is inclined at 27.6?(5)° to the plane of the uracil ring. Both water mol-ecules form O-H?O hydrogen bonds with the carbonyl O atoms of the uracil group. Additional water-water hydrogen-bond inter-actions are also observed in the crystal structure. The O-H?O hydrogen bonds lead to the formation of a two-dimensional hydrogen-bonded network cage consisting of two dimethyl-amino-uracil groups and six water mol-ecules.

| S-EPMC2960636 | biostudies-literature

5-Propyl-6-(p-tolyl-sulfan-yl)pyrimidine-2,4(1H,3H)-dione.

Project description:In the title pymiridine-2,4-dione derivative, C14H16N2O2S, the dihedral angle between the six-membered rings is 66.69?(10)°. The mol-ecule is twisted about the Cp-S (p = pyrimidine) bond, with a C-S-C-N torsion angle of -19.57?(16)°. In the crystal, adjacent mol-ecules form inversion dimers through pairs of strong N-H?O hydrogen bonds, generating an R 2 (2)(8) ring motif. The dimers are connected into chains extending along the c-axis direction through additional N-H?O hydrogen bonds.

| S-EPMC3998333 | biostudies-literature

(E)-6-Amino-1,3-dimethyl-5-[(pyridin-2-yl-methyl-idene)amino]-pyrimidine-2,4(1H,3H)-dione.

Project description:In the title compound, C(12)H(13)N(5)O(2), a Schiff-base-derived chelate ligand, the non-aromatic heterocycle and its substituents essentially occupy one common plane (r.m.s. of fitted non-H atoms = 0.0503?Å). The N=C bond is E-configured. Intra-cyclic angles in the pyridine moiety cover the range 117.6?(2)-124.1?(2)°. Intra- and inter-molecular N-H?N and N-H?O hydrogen bonds are observed in the crystal structure, as are intra- and inter-molecular C-H?O contacts which, in total, connect the mol-ecules into a three-dimensional network. The shortest ring-centroid-to-ring-centroid distance of 3.5831?(14)?Å is between the two different types of six-membered rings.

| S-EPMC3200715 | biostudies-literature

6,6'-Diamino-1,1',3,3'-tetra-methyl-5,5'-(4-chloro-benzyl-idene)bis-[pyrimidine-2,4(1H,3H)-dione].

Project description:The title compound, C(19)H(21)ClN(6)O(4), is a 1:2 adduct of p-chloro-benzaldehyde and uracil. It crystallizes with two mol-ecules in the asymmetric unit. The two uracil units in the same mol-ecule are connected by a pair of strong N-H?O hydrogen bonds. The packing is stabilized by N-H?O, C-H?O and C-H?N inter-actions.

| S-EPMC2970351 | biostudies-literature

7-(Benzyl-sulfan-yl)-5-(2-methoxy-phen-yl)-1,3-dimethyl-5,6-dihydro-pyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione.

Project description:In the mol-ecule of the title compound, C(22)H(22)N(4)O(3)S, the benzene and phenyl rings are oriented at a dihedral angle of 88.72?(4)°. The other two rings have flattened-boat conformations. In the crystal structure, inter-molecular N-H?O hydrogen bonds link the mol-ecules.

| S-EPMC2960738 | biostudies-literature

6-[(2-Methyl-phen-yl)sulfan-yl]-5-propyl-pyrimidine-2,4(1H,3H)-dione.

Project description:In the title pyrimidine-2,4-dione derivative, C14H16N2O2S, the dihedral angle between the six-membered rings is 77.81?(10)°. The mol-ecule is twisted about the Cp-S (p = pyrimidine) bond, with a C-S-C-N torsion angle of -59.01?(17)°. An intramolecular C-H?S hydrogen bond generates an S(5) ring motif. In the crystal, bifurcated acceptor N-H?O and C-H?O hydrogen bonds generate inversion-related dimers incorporating R 2 (1)(9) and R 2 (2)(8) loops. These dimers are connected into a chain extending along the a-axis direction by a second pair of inversion-related N-H?O hydrogen bonds, forming another R 2 (2)(8) loop. The crystal structure is further stabilized by weak inter-molecular C-H?? inter-actions, generating a three-dimensional network.

| S-EPMC4120546 | biostudies-other

5-Fluoro-1-(penta-noyl)pyrimidine-2,4(1H,3H)-dione.

Project description:The penta-noyl group and the 5-fluoro-uracil moiety of the title compound, C(9)H(11)FN(2)O(3), are essentially coplanar, with the penta-noyl carbonyl group oriented towards the ring CH group and away from the nearer ring carbonyl group. In the crystal structure, two inversion-related mol-ecules form a dimer structure, in which two N-H?O hydrogen bonds generate an inter-molecular R(2) (2)(8) ring. In addition, there are intra- and inter-molecular C-H?O inter-actions.

| S-EPMC2960789 | 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

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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