QRZ

[(2~{R},3~{S},4~{R},5~{R})-5-[6-carbamothioyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

Created:2020-07-31
Last modified:  2022-02-23

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Chemical Details

Formal Charge0
Atom Count38
Chiral Atom Count4
Bond Count39
Aromatic Bond Count0
2D diagram of QRZ
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Chemical Component Summary

Name[(2~{R},3~{S},4~{R},5~{R})-5-[6-carbamothioyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
Systematic Name (OpenEye OEToolkits)[(2~{R},3~{S},4~{R},5~{R})-5-[6-carbamothioyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
FormulaC10 H14 N3 O9 P S
Molecular Weight383.272
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385NC(=S)C1=CC(=O)NC(=O)N1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
SMILESOpenEye OEToolkits2.0.7C1=C(N(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=S)N
Canonical SMILESCACTVS3.385 NC(=S)C1=CC(=O)NC(=O)N1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
Canonical SMILESOpenEye OEToolkits2.0.7 C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=S)N
InChIInChI1.03 InChI=1S/C10H14N3O9PS/c11-8(24)3-1-5(14)12-10(17)13(3)9-7(16)6(15)4(22-9)2-21-23(18,19)20/h1,4,6-7,9,15-16H,2H2,(H2,11,24)(H,12,14,17)(H2,18,19,20)/t4-,6-,7-,9-/m1/s1
InChIKeyInChI1.03 FOTDNYQDMJFRSX-FJGDRVTGSA-N

Related Resource References

Resource NameReference
PubChem 102208438