Q81

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

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

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Chemical Details

Formal Charge0
Atom Count40
Chiral Atom Count2
Bond Count40
Aromatic Bond Count0
2D diagram of Q81

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Chemical Component Summary

Name1,3-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol
Systematic Name (OpenEye OEToolkits)5-[(~{E})-2-oxidanylidenepropylideneamino]-6-[[(2~{R},4~{S})-2,4,5-tris(oxidanyl)pentyl]amino]-1~{H}-pyrimidine-2,4-dione
FormulaC12 H18 N4 O6
Molecular Weight314.295
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N(C1=C(C(=O)NC(=O)N1)N=[C@H]C(C)=O)CC(O)CC(O)CO
SMILESCACTVS3.385CC(=O)C=NC1=C(NC[CH](O)C[CH](O)CO)NC(=O)NC1=O
SMILESOpenEye OEToolkits2.0.7CC(=O)C=NC1=C(NC(=O)NC1=O)NCC(CC(CO)O)O
Canonical SMILESCACTVS3.385 CC(=O)C=NC1=C(NC[C@H](O)C[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[C@@H](CO)O)O
InChIInChI1.03 InChI=1S/C12H18N4O6/c1-6(18)3-13-9-10(15-12(22)16-11(9)21)14-4-7(19)2-8(20)5-17/h3,7-8,17,19-20H,2,4-5H2,1H3,(H3,14,15,16,21,22)/b13-3+/t7-,8+/m1/s1
InChIKeyInChI1.03 QEEXVQRGCFOUFZ-NNBYJZMASA-N