2LJ

1-deoxy-1-({2,6-dioxo-5-[(E)-propylideneamino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol

Created:2013-11-27
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count42
Chiral Atom Count3
Bond Count42
Aromatic Bond Count0
2D diagram of 2LJ

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Chemical Component Summary

Name1-deoxy-1-({2,6-dioxo-5-[(E)-propylideneamino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol
Synonyms5-(2-oxopropylideneamino)-6-D-ribitylaminouracil
Systematic Name (OpenEye OEToolkits)5-[(~{E})-propylideneamino]-6-[[(2~{S},3~{S},4~{R})-2,3,4,5-tetrakis(oxidanyl)pentyl]amino]-1~{H}-pyrimidine-2,4-dione
FormulaC12 H20 N4 O6
Molecular Weight316.31
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C1(=O)NC(NC(=C1\N=C\CC)NCC(O)C(O)C(O)CO)=O
SMILESCACTVS3.385CCC=NC1=C(NC[CH](O)[CH](O)[CH](O)CO)NC(=O)NC1=O
SMILESOpenEye OEToolkits2.0.6CCC=NC1=C(NC(=O)NC1=O)NCC(C(C(CO)O)O)O
Canonical SMILESCACTVS3.385 CCC=NC1=C(NC[C@H](O)[C@H](O)[C@H](O)CO)NC(=O)NC1=O
Canonical SMILESOpenEye OEToolkits2.0.6 CC/C=N/C1=C(NC(=O)NC1=O)NC[C@@H]([C@@H]([C@@H](CO)O)O)O
InChIInChI1.03 InChI=1S/C12H20N4O6/c1-2-3-13-8-10(15-12(22)16-11(8)21)14-4-6(18)9(20)7(19)5-17/h3,6-7,9,17-20H,2,4-5H2,1H3,(H3,14,15,16,21,22)/b13-3+/t6-,7+,9-/m0/s1
InChIKeyInChI1.03 YCMPUNANLDFPQG-FHZGFTDOSA-N