W08

(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-(1-methylpiperidin-4-yl)-3,4-bis(oxidanyl)oxolane-2-carboxamide

Created: 2023-04-21
Last modified:  2023-05-24

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count4
Bond Count53
Aromatic Bond Count10
2D diagram of W08
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Chemical Component Summary

Name(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-(1-methylpiperidin-4-yl)-3,4-bis(oxidanyl)oxolane-2-carboxamide
Synonyms(2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxy-N-(1-methyl-4-piperidinyl)tetrahydro-2-furancarboxamide; (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-(1-methylpiperidin-4-yl)oxolane-2-carboxamide
Systematic Name (OpenEye OEToolkits)(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-~{N}-(1-methylpiperidin-4-yl)-3,4-bis(oxidanyl)oxolane-2-carboxamide
FormulaC16 H23 N7 O4
Molecular Weight377.398
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CN1CCC(CC1)NC(=O)[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
SMILESOpenEye OEToolkits2.0.7CN1CCC(CC1)NC(=O)C2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Canonical SMILESCACTVS3.385 CN1CCC(CC1)NC(=O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
Canonical SMILESOpenEye OEToolkits2.0.7 CN1CCC(CC1)NC(=O)[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
InChIInChI1.06 InChI=1S/C16H23N7O4/c1-22-4-2-8(3-5-22)21-15(26)12-10(24)11(25)16(27-12)23-7-20-9-13(17)18-6-19-14(9)23/h6-8,10-12,16,24-25H,2-5H2,1H3,(H,21,26)(H2,17,18,19)/t10-,11+,12-,16+/m0/s1
InChIKeyInChI1.06 ROJYDYHGBJZLCS-MEQWQQMJSA-N

Related Resource References

Resource NameReference
PubChem 110154057