6ZA

2-amino-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidenetetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3,9-dihydro-6H-purin-6-one

Created:2016-07-28
Last modified:  2019-12-11

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Chemical Details

Formal Charge0
Atom Count35
Chiral Atom Count5
Bond Count38
Aromatic Bond Count5
2D diagram of 6ZA
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Chemical Component Summary

Name2-amino-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidenetetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3,9-dihydro-6H-purin-6-one
Systematic Name (OpenEye OEToolkits)9-[(4~{a}~{R},6~{R},7~{R},7~{a}~{S})-2,7-bis(oxidanyl)-2-sulfanylidene-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-azanyl-3~{H}-purin-6-one
FormulaC10 H12 N5 O6 P S
Molecular Weight361.271
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N=4C(c3ncn(C2OC1COP(=S)(OC1C2O)O)c3NC=4N)=O
SMILESCACTVS3.385NC1=NC(=O)c2ncn([CH]3O[CH]4CO[P](O)(=S)O[CH]4[CH]3O)c2N1
SMILESOpenEye OEToolkits2.0.5c1nc2c(n1C3C(C4C(O3)COP(=S)(O4)O)O)NC(=NC2=O)N
Canonical SMILESCACTVS3.385 NC1=NC(=O)c2ncn([C@@H]3O[C@@H]4CO[P@@](O)(=S)O[C@H]4[C@H]3O)c2N1
Canonical SMILESOpenEye OEToolkits2.0.5 c1nc2c(n1[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=S)(O4)O)O)NC(=NC2=O)N
InChIInChI1.03 InChI=1S/C10H12N5O6PS/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(20-9)1-19-22(18,23)21-6/h2-3,5-6,9,16H,1H2,(H,18,23)(H3,11,13,14,17)/t3-,5-,6-,9-,22-/m1/s1
InChIKeyInChI1.03 JZAJZXRXCHCRMU-KVBUDSETSA-N