A1IT3

2'-thiouridine-5'-monophosphate

Created:2024-11-13
Last modified:  2025-10-22

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Chemical Details

Formal Charge0
Atom Count34
Chiral Atom Count4
Bond Count35
Aromatic Bond Count0
2D diagram of A1IT3
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Chemical Component Summary

Name2'-thiouridine-5'-monophosphate
Synonyms((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3-hydroxy-4-mercaptotetrahydrofuran-2-yl)methyl dihydrogen phosphate; [(2~{R},3~{R},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-4-sulfanyl-oxolan-2-yl]methyl dihydrogen phosphate; 2'-SH UMP
Systematic Name (OpenEye OEToolkits)[(2~{R},3~{R},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-4-sulfanyl-oxolan-2-yl]methyl dihydrogen phosphate
FormulaC9 H13 N2 O8 P S
Molecular Weight340.247
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385O[CH]1[CH](S)[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
SMILESOpenEye OEToolkits2.0.7C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)S
Canonical SMILESCACTVS3.385 O[C@H]1[C@@H](S)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
Canonical SMILESOpenEye OEToolkits2.0.7 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)S
InChIInChI1.06 InChI=1S/C9H13N2O8PS/c12-5-1-2-11(9(14)10-5)8-7(21)6(13)4(19-8)3-18-20(15,16)17/h1-2,4,6-8,13,21H,3H2,(H,10,12,14)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1
InChIKeyInChI1.06 NYWGEABRDXTLQJ-XVFCMESISA-N