[[(2S,5R)-5-[5-(4-aminobut-2-ynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[[(2S,5R)-5-[5-[4-[[4-(aminomethyl)benzoyl]amino]but-2-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[[(2S,5R)-5-[2,4-dioxo-5-[4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]but-2-ynyl]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;molecular hydrogen

C57H73F3N11O42P9 — CID 159486395

About [[(2S,5R)-5-[5-(4-aminobut-2-ynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[[(2S,5R)-5-[5-[4-[[4-(aminomethyl)benzoyl]amino]but-2-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[[(2S,5R)-5-[2,4-dioxo-5-[4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]but-2-ynyl]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;molecular hydrogen

[[(2S,5R)-5-[5-(4-aminobut-2-ynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[[(2S,5R)-5-[5-[4-[[4-(aminomethyl)benzoyl]amino]but-2-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[[(2S,5R)-5-[2,4-dioxo-5-[4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]but-2-ynyl]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;molecular hydrogen (PubChem CID 159486395) has the molecular formula C57H73F3N11O42P9 and a molecular weight of 1920.01 g/mol. Its IUPAC name is [[(2S,5R)-5-[5-(4-aminobut-2-ynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[[(2S,5R)-5-[5-[4-[[4-(aminomethyl)benzoyl]amino]but-2-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[[(2S,5R)-5-[2,4-dioxo-5-[4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]but-2-ynyl]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;molecular hydrogen.

Molecular Properties

• Compound Name: [[(2S,5R)-5-[5-(4-aminobut-2-ynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[[(2S,5R)-5-[5-[4-[[4-(aminomethyl)benzoyl]amino]but-2-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[[(2S,5R)-5-[2,4-dioxo-5-[4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]but-2-ynyl]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;molecular hydrogen
• PubChem CID: 159486395
• Molecular Formula: C57H73F3N11O42P9
• Molecular Weight: 1920.01 g/mol
• Exact Mass: 1919.15
• IUPAC Name: [[(2S,5R)-5-[5-(4-aminobut-2-ynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[[(2S,5R)-5-[5-[4-[[4-(aminomethyl)benzoyl]amino]but-2-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[[(2S,5R)-5-[2,4-dioxo-5-[4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]but-2-ynyl]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;molecular hydrogen
• SMILES: NCC#CCc1cn([C@H]2CC[C@@H](COP(OO)(OOO)([P+](=O)[O-])[P+](=O)[O-])O2)c(=O)[nH]c1=O.NCc1ccc(C(=O)NCC#CCc2cn([C@H]3CC[C@@H](COP(OO)(OOO)([P+](=O)[O-])[P+](=O)[O-])O3)c(=O)[nH]c2=O)cc1.O=C(NCC#CCc1cn([C@H]2CC[C@@H](COP(OO)(OOO)([P+](=O)[O-])[P+](=O)[O-])O2)c(=O)[nH]c1=O)c1ccc(CNC(=O)C(F)(F)F)cc1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C23H24F3N4O15P3.C21H25N4O14P3.C13H18N3O13P3.3H2/c24-23(25,26)21(33)28-11-14-4-6-15(7-5-14)19(31)27-10-2-1-3-16-12-30(22(34)29-20(16)32)18-9-8-17(42-18)13-41-48(44-36,45-43-35,46(37)38)47(39)40;22-11-14-4-6-15(7-5-14)19(26)23-10-2-1-3-16-12-25(21(28)24-20(16)27)18-9-8-17(36-18)13-35-42(38-30,39-37-29,40(31)32)41(33)34;14-6-2-1-3-9-7-16(13(18)15-12(9)17)11-5-4-10(26-11)8-25-32(28-20,29-27-19,30(21)22)31(23)24;;;/h4-7,12,17-18,35-36H,3,8-11,13H2,(H,27,31)(H,28,33)(H,29,32,34);4-7,12,17-18,29-30H,3,8-11,13,22H2,(H,23,26)(H,24,27,28);7,10-11,19-20H,3-6,8,14H2,(H,15,17,18);3*1H/t2*17-,18+;10-,11+;;;/m000.../s1
• InChIKey: LXQFXRDMENVLLS-VIEAUNNHSA-N
• XLogP: 0.26
• TPSA: 804.53 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 47
• Rotatable Bonds: 37
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1920.01
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2S,5R)-5-[5-(4-aminobut-2-ynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[[(2S,5R)-5-[5-[4-[[4-(aminomethyl)benzoyl]amino]but-2-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[[(2S,5R)-5-[2,4-dioxo-5-[4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]but-2-ynyl]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;molecular hydrogen?

The IUPAC name of [[(2S,5R)-5-[5-(4-aminobut-2-ynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[[(2S,5R)-5-[5-[4-[[4-(aminomethyl)benzoyl]amino]but-2-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[[(2S,5R)-5-[2,4-dioxo-5-[4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]but-2-ynyl]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;molecular hydrogen (CID 159486395) is [[(2S,5R)-5-[5-(4-aminobut-2-ynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[[(2S,5R)-5-[5-[4-[[4-(aminomethyl)benzoyl]amino]but-2-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[[(2S,5R)-5-[2,4-dioxo-5-[4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]but-2-ynyl]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;molecular hydrogen.

What is the SMILES notation for [[(2S,5R)-5-[5-(4-aminobut-2-ynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[[(2S,5R)-5-[5-[4-[[4-(aminomethyl)benzoyl]amino]but-2-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[[(2S,5R)-5-[2,4-dioxo-5-[4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]but-2-ynyl]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;molecular hydrogen?

The canonical SMILES for [[(2S,5R)-5-[5-(4-aminobut-2-ynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[[(2S,5R)-5-[5-[4-[[4-(aminomethyl)benzoyl]amino]but-2-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[[(2S,5R)-5-[2,4-dioxo-5-[4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]but-2-ynyl]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;molecular hydrogen is NCC#CCc1cn([C@H]2CC[C@@H](COP(OO)(OOO)([P+](=O)[O-])[P+](=O)[O-])O2)c(=O)[nH]c1=O.NCc1ccc(C(=O)NCC#CCc2cn([C@H]3CC[C@@H](COP(OO)(OOO)([P+](=O)[O-])[P+](=O)[O-])O3)c(=O)[nH]c2=O)cc1.O=C(NCC#CCc1cn([C@H]2CC[C@@H](COP(OO)(OOO)([P+](=O)[O-])[P+](=O)[O-])O2)c(=O)[nH]c1=O)c1ccc(CNC(=O)C(F)(F)F)cc1.[H][H].[H][H].[H][H].

What is the InChIKey of [[(2S,5R)-5-[5-(4-aminobut-2-ynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[[(2S,5R)-5-[5-[4-[[4-(aminomethyl)benzoyl]amino]but-2-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[[(2S,5R)-5-[2,4-dioxo-5-[4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]but-2-ynyl]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;molecular hydrogen?

The InChIKey is LXQFXRDMENVLLS-VIEAUNNHSA-N. The full InChI is InChI=1S/C23H24F3N4O15P3.C21H25N4O14P3.C13H18N3O13P3.3H2/c24-23(25,26)21(33)28-11-14-4-6-15(7-5-14)19(31)27-10-2-1-3-16-12-30(22(34)29-20(16)32)18-9-8-17(42-18)13-41-48(44-36,45-43-35,46(37)38)47(39)40;22-11-14-4-6-15(7-5-14)19(26)23-10-2-1-3-16-12-25(21(28)24-20(16)27)18-9-8-17(36-18)13-35-42(38-30,39-37-29,40(31)32)41(33)34;14-6-2-1-3-9-7-16(13(18)15-12(9)17)11-5-4-10(26-11)8-25-32(28-20,29-27-19,30(21)22)31(23)24;;;/h4-7,12,17-18,35-36H,3,8-11,13H2,(H,27,31)(H,28,33)(H,29,32,34);4-7,12,17-18,29-30H,3,8-11,13,22H2,(H,23,26)(H,24,27,28);7,10-11,19-20H,3-6,8,14H2,(H,15,17,18);3*1H/t2*17-,18+;10-,11+;;;/m000.../s1.

What are the key properties of [[(2S,5R)-5-[5-(4-aminobut-2-ynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[[(2S,5R)-5-[5-[4-[[4-(aminomethyl)benzoyl]amino]but-2-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[[(2S,5R)-5-[2,4-dioxo-5-[4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]but-2-ynyl]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;molecular hydrogen?

[[(2S,5R)-5-[5-(4-aminobut-2-ynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[[(2S,5R)-5-[5-[4-[[4-(aminomethyl)benzoyl]amino]but-2-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[[(2S,5R)-5-[2,4-dioxo-5-[4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]but-2-ynyl]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;molecular hydrogen has a molecular weight of 1920.01 g/mol, XLogP of 0.26, 37 rotatable bonds, 14 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,5R)-5-[5-(4-aminobut-2-ynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[[(2S,5R)-5-[5-[4-[[4-(aminomethyl)benzoyl]amino]but-2-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[[(2S,5R)-5-[2,4-dioxo-5-[4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]but-2-ynyl]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;molecular hydrogen is sourced from PubChem (CID 159486395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).