magnesium;(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;deuteriophosphane;ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate;2-methylpropane;chloride

C54H67ClF2MgN15O17P3S2 — CID 158720642

About magnesium;(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;deuteriophosphane;ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate;2-methylpropane;chloride

magnesium;(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;deuteriophosphane;ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate;2-methylpropane;chloride (PubChem CID 158720642) has the molecular formula C54H67ClF2MgN15O17P3S2 and a molecular weight of 1454.03 g/mol. Its IUPAC name is magnesium;(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;deuteriophosphane;ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate;2-methylpropane;chloride.

Molecular Properties

• Compound Name: magnesium;(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;deuteriophosphane;ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate;2-methylpropane;chloride
• PubChem CID: 158720642
• Molecular Formula: C54H67ClF2MgN15O17P3S2
• Molecular Weight: 1454.03 g/mol
• Exact Mass: 1452.31
• IUPAC Name: magnesium;(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;deuteriophosphane;ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate;2-methylpropane;chloride
• SMILES: CCOC(=O)[C@H](C)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](c2csc3c(N)ncnc23)[C@H](F)[C@@H]1O)Oc1ccccc1.CCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1.C[C-](C)C.[2H]P.[Cl-].[Mg+2].[N-]=[N+]=N[C@]1(CO)O[C@@H](c2csc3c(N)ncnc23)[C@H](F)[C@@H]1O
• InChI: InChI=1S/C22H25FN7O7PS.C17H19N2O7P.C11H11FN6O3S.C4H9.ClH.Mg.H3P/c1-3-34-21(32)12(2)28-38(33,37-13-7-5-4-6-8-13)35-10-22(29-30-25)19(31)15(23)17(36-22)14-9-39-18-16(14)26-11-27-20(18)24;1-3-24-17(20)13(2)18-27(23,25-15-7-5-4-6-8-15)26-16-11-9-14(10-12-16)19(21)22;12-5-7(21-11(2-19,9(5)20)17-18-14)4-1-22-8-6(4)15-3-16-10(8)13;1-4(2)3;;;/h4-9,11-12,15,17,19,31H,3,10H2,1-2H3,(H,28,33)(H2,24,26,27);4-13H,3H2,1-2H3,(H,18,23);1,3,5,7,9,19-20H,2H2,(H2,13,15,16);1-3H3;1H;;1H3/q;;;-1;;+2;/p-1/t12-,15-,17-,19-,22+,38?;13-,27?;5-,7-,9-,11+;;;;/m000..../s1/i;;;;;;1D
• InChIKey: IAXIFRGOQIACRV-QIHXUFFFSA-M
• XLogP: 6.84
• TPSA: 471.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 23
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1454.03
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium;(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;deuteriophosphane;ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate;2-methylpropane;chloride?

The IUPAC name of magnesium;(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;deuteriophosphane;ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate;2-methylpropane;chloride (CID 158720642) is magnesium;(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;deuteriophosphane;ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate;2-methylpropane;chloride.

What is the SMILES notation for magnesium;(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;deuteriophosphane;ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate;2-methylpropane;chloride?

The canonical SMILES for magnesium;(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;deuteriophosphane;ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate;2-methylpropane;chloride is CCOC(=O)[C@H](C)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](c2csc3c(N)ncnc23)[C@H](F)[C@@H]1O)Oc1ccccc1.CCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1.C[C-](C)C.[2H]P.[Cl-].[Mg+2].[N-]=[N+]=N[C@]1(CO)O[C@@H](c2csc3c(N)ncnc23)[C@H](F)[C@@H]1O.

What is the InChIKey of magnesium;(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;deuteriophosphane;ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate;2-methylpropane;chloride?

The InChIKey is IAXIFRGOQIACRV-QIHXUFFFSA-M. The full InChI is InChI=1S/C22H25FN7O7PS.C17H19N2O7P.C11H11FN6O3S.C4H9.ClH.Mg.H3P/c1-3-34-21(32)12(2)28-38(33,37-13-7-5-4-6-8-13)35-10-22(29-30-25)19(31)15(23)17(36-22)14-9-39-18-16(14)26-11-27-20(18)24;1-3-24-17(20)13(2)18-27(23,25-15-7-5-4-6-8-15)26-16-11-9-14(10-12-16)19(21)22;12-5-7(21-11(2-19,9(5)20)17-18-14)4-1-22-8-6(4)15-3-16-10(8)13;1-4(2)3;;;/h4-9,11-12,15,17,19,31H,3,10H2,1-2H3,(H,28,33)(H2,24,26,27);4-13H,3H2,1-2H3,(H,18,23);1,3,5,7,9,19-20H,2H2,(H2,13,15,16);1-3H3;1H;;1H3/q;;;-1;;+2;/p-1/t12-,15-,17-,19-,22+,38?;13-,27?;5-,7-,9-,11+;;;;/m000..../s1/i;;;;;;1D.

What are the key properties of magnesium;(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;deuteriophosphane;ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate;2-methylpropane;chloride?

magnesium;(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;deuteriophosphane;ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate;2-methylpropane;chloride has a molecular weight of 1454.03 g/mol, XLogP of 6.84, 23 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;deuteriophosphane;ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate;2-methylpropane;chloride is sourced from PubChem (CID 158720642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).