YQP

(2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methyl-$l^{3}-sulfanyl]butanoic acid

Created: 2021-03-23
Last modified:  2022-03-02

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Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count5
Bond Count47
Aromatic Bond Count0
2D diagram of YQP
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Chemical Component Summary

Name(2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methyl-$l^{3}-sulfanyl]butanoic acid
Systematic Name (OpenEye OEToolkits)(2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methylidene-$l^{4}-sulfanyl]butanoic acid
FormulaC14 H21 N3 O7 S
Molecular Weight375.397
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(N)CCS(=C)CC1OC(N2C=CC(=O)NC2=O)C(O)C1O
SMILESCACTVS3.385N[CH](CC[S](=C)C[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O)C(O)=O
SMILESOpenEye OEToolkits2.0.7C=S(CCC(C(=O)O)N)CC1C(C(C(O1)N2C=CC(=O)NC2=O)O)O
Canonical SMILESCACTVS3.385 N[C@@H](CC[S](=C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 C=S(CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O
InChIInChI1.03 InChI=1S/C14H21N3O7S/c1-25(5-3-7(15)13(21)22)6-8-10(19)11(20)12(24-8)17-4-2-9(18)16-14(17)23/h2,4,7-8,10-12,19-20H,1,3,5-6,15H2,(H,21,22)(H,16,18,23)/t7-,8+,10+,11+,12+,25-/m0/s1
InChIKeyInChI1.03 HBPDMWXHIXRRKQ-GGUSWIIGSA-N

Related Resource References

Resource NameReference
PubChem 162677699