S8M

(2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[[(3~{S})-3-azanyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)propyl]sulfanylmethyl]oxolane-3,4-diol

Created: 2015-10-23
Last modified:  2015-12-23

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Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count5
Bond Count51
Aromatic Bond Count15
2D diagram of S8M
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Chemical Component Summary

Name(2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[[(3~{S})-3-azanyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)propyl]sulfanylmethyl]oxolane-3,4-diol
Systematic Name (OpenEye OEToolkits)(2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[[(3~{S})-3-azanyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)propyl]sulfanylmethyl]oxolane-3,4-diol
FormulaC14 H20 N10 O3 S
Molecular Weight408.439
TypeRNA LINKING

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)c4[nH]nnn4
SMILESOpenEye OEToolkits2.0.4c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(c4[nH]nnn4)N)O)O)N
Canonical SMILESCACTVS3.385 N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)c4[nH]nnn4
Canonical SMILESOpenEye OEToolkits2.0.4 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](c4[nH]nnn4)N)O)O)N
InChIInChI1.03 InChI=1S/C14H20N10O3S/c15-6(12-20-22-23-21-12)1-2-28-3-7-9(25)10(26)14(27-7)24-5-19-8-11(16)17-4-18-13(8)24/h4-7,9-10,14,25-26H,1-3,15H2,(H2,16,17,18)(H,20,21,22,23)/t6-,7+,9+,10+,14+/m0/s1
InChIKeyInChI1.03 PRVMDGXUVZTDPT-XLZJSAHRSA-N

Related Resource References

Resource NameReference
PubChem 102006352