L4S

2',5'-dideoxy-5'-[4-({[(1S,2R)-2-(2-hydroxybenzene-1-carbonyl)cyclopentyl]acetyl}amino)-1H-1,2,3-triazol-1-yl]cytidine

Created: 2019-02-06
Last modified:  2020-02-12

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Chemical Details

Formal Charge0
Atom Count67
Chiral Atom Count5
Bond Count71
Aromatic Bond Count11
2D diagram of L4S
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Chemical Component Summary

Name2',5'-dideoxy-5'-[4-({[(1S,2R)-2-(2-hydroxybenzene-1-carbonyl)cyclopentyl]acetyl}amino)-1H-1,2,3-triazol-1-yl]cytidine
Systematic Name (OpenEye OEToolkits)~{N}-[1-[[(2~{R},3~{S},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methyl]-1,2,3-triazol-4-yl]-2-[(1~{S},2~{R})-2-(2-hydroxyphenyl)carbonylcyclopentyl]ethanamide
FormulaC25 H29 N7 O6
Molecular Weight523.541
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C(=O)(Nc3nnn(CC2C(CC(N1C=CC(N)=NC1=O)O2)O)c3)CC5CCCC5C(c4ccccc4O)=O
SMILESCACTVS3.385NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](Cn3cc(NC(=O)C[CH]4CCC[CH]4C(=O)c5ccccc5O)nn3)O2
SMILESOpenEye OEToolkits2.0.7c1ccc(c(c1)C(=O)C2CCCC2CC(=O)Nc3cn(nn3)CC4C(CC(O4)N5C=CC(=NC5=O)N)O)O
Canonical SMILESCACTVS3.385 NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](Cn3cc(NC(=O)C[C@@H]4CCC[C@H]4C(=O)c5ccccc5O)nn3)O2
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc(c(c1)C(=O)[C@@H]2CCC[C@H]2CC(=O)Nc3cn(nn3)C[C@@H]4[C@H](C[C@@H](O4)N5C=CC(=NC5=O)N)O)O
InChIInChI1.03 InChI=1S/C25H29N7O6/c26-20-8-9-32(25(37)27-20)23-11-18(34)19(38-23)12-31-13-21(29-30-31)28-22(35)10-14-4-3-6-15(14)24(36)16-5-1-2-7-17(16)33/h1-2,5,7-9,13-15,18-19,23,33-34H,3-4,6,10-12H2,(H,28,35)(H2,26,27,37)/t14-,15+,18-,19+,23+/m0/s1
InChIKeyInChI1.03 QYQWONZWXIVWAC-CBSYKJJGSA-N

Related Resource References

Resource NameReference
PubChem 145915893