78G

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

Created: 2016-09-12
Last modified:  2017-09-20

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Chemical Details

Formal Charge1
Atom Count72
Chiral Atom Count5
Bond Count75
Aromatic Bond Count10
2D diagram of 78G
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Chemical Component Summary

Name2-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethyl-[[4-azanyl-1-(methoxymethyl)-2-oxidanylidene-pyrimidin-5-yl]methyl]-[(3~{S})-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]azanium
Systematic Name (OpenEye OEToolkits)2-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethyl-[[4-azanyl-1-(methoxymethyl)-2-oxidanylidene-pyrimidin-5-yl]methyl]-[(3~{S})-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]azanium
FormulaC22 H33 N10 O7
Molecular Weight549.56
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COCN1C=C(C[NH+](CC[CH](N)C(O)=O)CC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(=NC1=O)N
SMILESOpenEye OEToolkits2.0.5COCN1C=C(C(=NC1=O)N)C[NH+](CCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC(C(=O)O)N
Canonical SMILESCACTVS3.385 COCN1C=C(C[NH+](CC[C@H](N)C(O)=O)CC[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)C[NH+](CC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)CC[C@@H](C(=O)O)N
InChIInChI1.03 InChI=1S/C22H32N10O7/c1-38-10-31-7-11(17(24)29-22(31)37)6-30(4-2-12(23)21(35)36)5-3-13-15(33)16(34)20(39-13)32-9-28-14-18(25)26-8-27-19(14)32/h7-9,12-13,15-16,20,33-34H,2-6,10,23H2,1H3,(H,35,36)(H2,24,29,37)(H2,25,26,27)/p+1/t12-,13+,15+,16+,20+/m0/s1
InChIKeyInChI1.03 GZMYJIXALPWXCM-WUMBASEESA-O

Related Resource References

Resource NameReference
PubChem 129900308