Q87

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

Created:2019-10-02
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count41
Chiral Atom Count3
Bond Count41
Aromatic Bond Count0
2D diagram of Q87

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Chemical Component Summary

Name1-deoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol
Systematic Name (OpenEye OEToolkits)5-[(~{E})-2-oxidanylidenepropylideneamino]-6-[[(2~{S},3~{S},4~{R})-2,3,4,5-tetrakis(oxidanyl)pentyl]amino]-1~{H}-pyrimidine-2,4-dione
FormulaC12 H18 N4 O7
Molecular Weight330.294
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C=1(NCC(C(C(CO)O)O)O)NC(NC(=O)C=1N=[C@H]C(C)=O)=O
SMILESCACTVS3.385CC(=O)C=NC1=C(NC[CH](O)[CH](O)[CH](O)CO)NC(=O)NC1=O
SMILESOpenEye OEToolkits2.0.7CC(=O)C=NC1=C(NC(=O)NC1=O)NCC(C(C(CO)O)O)O
Canonical SMILESCACTVS3.385 CC(=O)C=NC1=C(NC[C@H](O)[C@H](O)[C@H](O)CO)NC(=O)NC1=O
Canonical SMILESOpenEye OEToolkits2.0.7 CC(=O)/C=N/C1=C(NC(=O)NC1=O)NC[C@@H]([C@@H]([C@@H](CO)O)O)O
InChIInChI1.03 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
InChIKeyInChI1.03 LXKLTDXEFFOBPT-CEKOQDAHSA-N