(Q27147804)

1-Deoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydro-4-pyrimidinyl}amino)-D-ribitol (English)

19 October 2016

chemical formula

C₁₂H₁₈N₄O₇

1 reference

stated in

RCSB protein data bank

PDB ligand ID

Q87

16 February 2021

canonical SMILES

CC(C(=NC1=C(NCC(C(C(CO)(O)[H])(O)[H])(O)[H])N=C(N=C1O)O)[H])=O

1 reference

5-(2-oxopropylideneamino)-6-D-ribitylaminouracil (English)

19 October 2016

isomeric SMILES

CC(\C(=N\C1=C(NC[C@@]([C@@]([C@@](CO)(O)[H])(O)[H])(O)[H])N=C(N=C1O)O)\[H])=O

1 reference

5-(2-oxopropylideneamino)-6-D-ribitylaminouracil (English)

InChI=1S/C12H18N4O7/c1-5(18)2-13-8-10(15-12(23)16-11(8)22)14-3-6(19)9(21)7(20)4-17/h2,6-7,9,17,19-21H,3-4H2,1H3,(H3,14,15,16,22,23)/b13-2+/t6-,7+,9-/m0/s1

19 October 2016

Identifiers

InChI

1 reference

5-(2-oxopropylideneamino)-6-D-ribitylaminouracil (English)

LXKLTDXEFFOBPT-CEKOQDAHSA-N

19 October 2016

InChIKey

2 references

5-(2-oxopropylideneamino)-6-D-ribitylaminouracil (English)

19 October 2016

stated in

ChEBI release 2020-09-01

1 reference

1-Deoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydro-4-pyrimidinyl}amino)-D-ribitol (English)

19 October 2016

ChEBI ID

78398

mapping relation type

2 references

5-(2-oxopropylideneamino)-6-D-ribitylaminouracil (English)

matched by identifier from

19 October 2016

International Chemical Identifier

InChI

InChI=1S/C12H18N4O7/c1-5(18)2-13-8-10(15-12(23)16-11(8)22)14-3-6(19)9(21)7(20)4-17/h2,6-7,9,17,19-21H,3-4H2,1H3,(H3,14,15,16,22,23)/b13-2+/t6-,7+,9-/m0/s1

SureChEMBL ID

SCHEMBL17144791

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

LXKLTDXEFFOBPT-CEKOQDAHSA-N

UNII

8V7865L97U

1 reference

matched by identifier from

InChIKey

LXKLTDXEFFOBPT-CEKOQDAHSA-N

IEDB Epitope ID

226915

1 reference

stated in

Immune Epitope Database and Analysis Resource

1 March 2022

0 references

1 reference

4PJ8 (English)

19 October 2016

1 reference

4PJD (English)

19 October 2016

1 reference

4PJA (English)

19 October 2016

1 reference

5D5M (English)

19 October 2016

1 reference

4PJB (English)

19 October 2016

1 reference

4PJC (English)

19 October 2016

1 reference

5D7L (English)

19 October 2016

1 reference

5D7J (English)

19 October 2016

1 reference

4NQC (English)

19 October 2016

1 reference

4NQD (English)

19 October 2016

1 reference

4PJ9 (English)

19 October 2016

1 reference

4PJ7 (English)