LHB

5-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]methyl]-4-azanyl-1-(methoxymethyl)pyrimidin-2-one

Created: 2016-09-13
Last modified:  2017-09-20

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count4
Bond Count57
Aromatic Bond Count10
2D diagram of LHB
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Chemical Component Summary

Name5-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]methyl]-4-azanyl-1-(methoxymethyl)pyrimidin-2-one
Systematic Name (OpenEye OEToolkits)5-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]methyl]-4-azanyl-1-(methoxymethyl)pyrimidin-2-one
FormulaC17 H23 N9 O5
Molecular Weight433.422
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COCN1C=C(CNC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(=NC1=O)N
SMILESOpenEye OEToolkits2.0.5COCN1C=C(C(=NC1=O)N)CNCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Canonical SMILESCACTVS3.385 COCN1C=C(CNC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(=NC1=O)N
Canonical SMILESOpenEye OEToolkits2.0.5 COCN1C=C(C(=NC1=O)N)CNC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
InChIInChI1.03 InChI=1S/C17H23N9O5/c1-30-7-25-4-8(13(18)24-17(25)29)2-20-3-9-11(27)12(28)16(31-9)26-6-23-10-14(19)21-5-22-15(10)26/h4-6,9,11-12,16,20,27-28H,2-3,7H2,1H3,(H2,18,24,29)(H2,19,21,22)/t9-,11-,12-,16-/m1/s1
InChIKeyInChI1.03 XNIWXZNBHJGVPA-UBEDBUPSSA-N

Related Resource References

Resource NameReference
PubChem 129900305