HR6

(2S,4aR,6R,7R,7aS)-6-[6-amino-8-(benzylsulfanyl)-9H-purin-9-yl]-2-sulfanyltetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol 2-oxide

Created: 2013-09-12
Last modified:  2014-09-03

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Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count5
Bond Count52
Aromatic Bond Count16
2D diagram of HR6
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Chemical Component Summary

Name(2S,4aR,6R,7R,7aS)-6-[6-amino-8-(benzylsulfanyl)-9H-purin-9-yl]-2-sulfanyltetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol 2-oxide
Systematic Name (OpenEye OEToolkits)(2S,4aR,6R,7R,7aS)-6-[6-azanyl-8-(phenylmethylsulfanyl)purin-9-yl]-2-oxidanylidene-2-sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
FormulaC17 H18 N5 O5 P S2
Molecular Weight467.459
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=P4(OCC5OC(n2c3ncnc(N)c3nc2SCc1ccccc1)C(O)C5O4)S
SMILESCACTVS3.385Nc1ncnc2n([CH]3O[CH]4CO[P](S)(=O)O[CH]4[CH]3O)c(SCc5ccccc5)nc12
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)CSc2nc3c(ncnc3n2C4C(C5C(O4)COP(=O)(O5)S)O)N
Canonical SMILESCACTVS3.385 Nc1ncnc2n([C@@H]3O[C@@H]4CO[P@@](S)(=O)O[C@H]4[C@H]3O)c(SCc5ccccc5)nc12
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc(cc1)CSc2nc3c(ncnc3n2[C@H]4[C@@H]([C@H]5[C@H](O4)CO[P@@](=O)(O5)S)O)N
InChIInChI1.03 InChI=1S/C17H18N5O5PS2/c18-14-11-15(20-8-19-14)22(17(21-11)30-7-9-4-2-1-3-5-9)16-12(23)13-10(26-16)6-25-28(24,29)27-13/h1-5,8,10,12-13,16,23H,6-7H2,(H,24,29)(H2,18,19,20)/t10-,12-,13-,16-,28+/m1/s1
InChIKeyInChI1.03 CXSXQZZDDPUUEA-LXJUGQNYSA-N