RSE

[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl [phosphonooxy(selanyl)phosphoryl] hydrogen phosphate

Created: 2016-10-28
Last modified:  2017-11-29

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Chemical Details

Formal Charge1
Atom Count55
Chiral Atom Count5
Bond Count57
Aromatic Bond Count5
2D diagram of RSE
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Chemical Component Summary

Name[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl [phosphonooxy(selanyl)phosphoryl] hydrogen phosphate
Systematic Name (OpenEye OEToolkits)[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl [phosphonooxy(selanyl)phosphoryl] hydrogen phosphate
FormulaC12 H21 N5 O13 P3 Se
Molecular Weight615.202
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CO[CH]1[CH](O)[CH](CO[P](O)(=O)O[P]([SeH])(=O)O[P](O)(O)=O)O[CH]1n2c[n+](C)c3C(=O)NC(=Nc23)N
SMILESOpenEye OEToolkits2.0.6C[n+]1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(OP(=O)(O)O)[SeH])O)OC
Canonical SMILESCACTVS3.385 CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(=O)O[P@@]([SeH])(=O)O[P](O)(O)=O)O[C@H]1n2c[n+](C)c3C(=O)NC(=Nc23)N
Canonical SMILESOpenEye OEToolkits2.0.6 C[n+]1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[P@@](=O)(OP(=O)(O)O)[SeH])O)OC
InChIInChI1.03 InChI=1S/C12H20N5O13P3Se/c1-16-4-17(9-6(16)10(19)15-12(13)14-9)11-8(26-2)7(18)5(28-11)3-27-32(23,24)30-33(25,34)29-31(20,21)22/h4-5,7-8,11,18H,3H2,1-2H3,(H6-,13,14,15,19,20,21,22,23,24,25,34)/p+1/t5-,7-,8-,11-,33-/m1/s1
InChIKeyInChI1.03 FCPLZYTYUZTIIR-ZRDSBRMSSA-O