CSQ

O-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] O-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl} hydrogen (R)-phosphorothioate

Created: 2012-02-28
Last modified:  2012-02-28

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count9
Bond Count64
Aromatic Bond Count0
2D diagram of CSQ
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Chemical Component Summary

NameO-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] O-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl} hydrogen (R)-phosphorothioate
Systematic Name (OpenEye OEToolkits)1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-sulfanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]pyrimidine-2,4-dione
FormulaC18 H24 N5 O12 P S
Molecular Weight565.448
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(S)OC4C(OC(N3C(=O)N=C(N)C=C3)C4O)CO
SMILESCACTVS3.370NC1=NC(=O)N(C=C1)[CH]2O[CH](CO)[CH](O[P](S)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)N4C=CC(=O)NC4=O)[CH]2O
SMILESOpenEye OEToolkits1.7.6C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)S)O
Canonical SMILESCACTVS3.370 NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O[P@@](S)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O)[C@H]2O
Canonical SMILESOpenEye OEToolkits1.7.6 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O[P@@](=O)(OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)S)O
InChIInChI1.03 InChI=1S/C18H24N5O12PS/c19-9-1-3-22(17(29)20-9)16-13(28)14(7(5-24)33-16)35-36(31,37)32-6-8-11(26)12(27)15(34-8)23-4-2-10(25)21-18(23)30/h1-4,7-8,11-16,24,26-28H,5-6H2,(H,31,37)(H2,19,20,29)(H,21,25,30)/t7-,8-,11-,12-,13-,14-,15-,16-,36-/m1/s1
InChIKeyInChI1.03 VZQLNJPTHATNOF-ILIYZMILSA-N