DTW

[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-(4-diazanyl-4-oxidanylidene-butyl)sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium

Created: 2018-01-29
Last modified:  2019-02-06

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Chemical Details

Formal Charge1
Atom Count50
Chiral Atom Count4
Bond Count52
Aromatic Bond Count10
2D diagram of DTW
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Chemical Component Summary

Name[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-(4-diazanyl-4-oxidanylidene-butyl)sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium
Systematic Name (OpenEye OEToolkits)[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-(4-diazanyl-4-oxidanylidene-butyl)sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium
FormulaC14 H21 N10 O4 S
Molecular Weight425.446
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385NNC(=O)CCCSc1nc2c(N)ncnc2n1[CH]3O[CH](CN=[N+]=N)[CH](O)[CH]3O
SMILESOpenEye OEToolkits2.0.6c1nc(c2c(n1)n(c(n2)SCCCC(=O)NN)C3C(C(C(O3)CN=[N+]=N)O)O)N
Canonical SMILESCACTVS3.385 NNC(=O)CCCSc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CN=[N+]=N)[C@@H](O)[C@H]3O
Canonical SMILESOpenEye OEToolkits2.0.6 c1nc(c2c(n1)n(c(n2)SCCCC(=O)NN)[C@H]3[C@@H]([C@@H]([C@H](O3)CN=[N+]=N)O)O)N
InChIInChI1.03 InChI=1S/C14H20N10O4S/c15-11-8-12(19-5-18-11)24(14(21-8)29-3-1-2-7(25)22-16)13-10(27)9(26)6(28-13)4-20-23-17/h5-6,9-10,13,16,26-27H,1-4H2,(H4,15,17,18,19,20)/p+1/t6-,9-,10-,13-/m1/s1
InChIKeyInChI1.03 PSBUMRASHOCLGO-ZRFIDHNTSA-O

Related Resource References

Resource NameReference
PubChem 137322692