[(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,5R)-3-[[(2R,5R)-5-[6-(2-cyanoethoxy)-2-[(2-phenoxyacetyl)amino]purin-9-yl]-3-[[(2R,5R)-3-[2-(methylamino)-2-oxoacetyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyoxolan-2-yl]methoxy-oxophosphaniumyl]oxy-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-2-yl]methoxy]-oxophosphanium

C63H67N17O26P3+3 — CID 90275234

About [(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,5R)-3-[[(2R,5R)-5-[6-(2-cyanoethoxy)-2-[(2-phenoxyacetyl)amino]purin-9-yl]-3-[[(2R,5R)-3-[2-(methylamino)-2-oxoacetyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyoxolan-2-yl]methoxy-oxophosphaniumyl]oxy-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-2-yl]methoxy]-oxophosphanium

[(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,5R)-3-[[(2R,5R)-5-[6-(2-cyanoethoxy)-2-[(2-phenoxyacetyl)amino]purin-9-yl]-3-[[(2R,5R)-3-[2-(methylamino)-2-oxoacetyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyoxolan-2-yl]methoxy-oxophosphaniumyl]oxy-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-2-yl]methoxy]-oxophosphanium (PubChem CID 90275234) has the molecular formula C63H67N17O26P3+3 and a molecular weight of 1571.24 g/mol. Its IUPAC name is [(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,5R)-3-[[(2R,5R)-5-[6-(2-cyanoethoxy)-2-[(2-phenoxyacetyl)amino]purin-9-yl]-3-[[(2R,5R)-3-[2-(methylamino)-2-oxoacetyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyoxolan-2-yl]methoxy-oxophosphaniumyl]oxy-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-2-yl]methoxy]-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,5R)-3-[[(2R,5R)-5-[6-(2-cyanoethoxy)-2-[(2-phenoxyacetyl)amino]purin-9-yl]-3-[[(2R,5R)-3-[2-(methylamino)-2-oxoacetyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyoxolan-2-yl]methoxy-oxophosphaniumyl]oxy-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-2-yl]methoxy]-oxophosphanium
• PubChem CID: 90275234
• Molecular Formula: C63H67N17O26P3+3
• Molecular Weight: 1571.24 g/mol
• Exact Mass: 1570.36
• IUPAC Name: [(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,5R)-3-[[(2R,5R)-5-[6-(2-cyanoethoxy)-2-[(2-phenoxyacetyl)amino]purin-9-yl]-3-[[(2R,5R)-3-[2-(methylamino)-2-oxoacetyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyoxolan-2-yl]methoxy-oxophosphaniumyl]oxy-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-2-yl]methoxy]-oxophosphanium
• SMILES: CNC(=O)C(=O)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO[P+](=O)OC1C[C@H](n2cnc3c(OCCC#N)nc(NC(=O)COc4ccccc4)nc32)O[C@@H]1CO[P+](=O)OC1C[C@H](n2cnc3c(NC(=O)COc4ccccc4)ncnc32)O[C@@H]1CO[P+](=O)OC1C[C@H](n2ccc(NC(C)=O)nc2=O)O[C@@H]1CO
• InChI: InChI=1S/C63H64N17O26P3/c1-33-23-78(63(89)75-57(33)85)49-19-37(103-60(87)58(86)65-3)42(100-49)25-96-108(91)106-40-22-51(80-32-69-53-56(80)74-61(76-59(53)93-18-10-16-64)73-47(84)29-95-36-13-8-5-9-14-36)102-44(40)27-98-109(92)105-39-21-50(79-31-68-52-54(66-30-67-55(52)79)72-46(83)28-94-35-11-6-4-7-12-35)101-43(39)26-97-107(90)104-38-20-48(99-41(38)24-81)77-17-15-45(70-34(2)82)71-62(77)88/h4-9,11-15,17,23,30-32,37-44,48-51,81H,10,18-22,24-29H2,1-3H3,(H2-3,65,66,67,70,71,72,73,74,75,76,82,83,84,85,86,88,89)/p+3/t37?,38?,39?,40?,41-,42-,43-,44-,48-,49-,50-,51-/m1/s1
• InChIKey: ZARFGKXQACUOFL-ITCIDZDISA-Q
• XLogP: 3.05
• TPSA: 534.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 38
• Rotatable Bonds: 33
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1571.24
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,5R)-3-[[(2R,5R)-5-[6-(2-cyanoethoxy)-2-[(2-phenoxyacetyl)amino]purin-9-yl]-3-[[(2R,5R)-3-[2-(methylamino)-2-oxoacetyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyoxolan-2-yl]methoxy-oxophosphaniumyl]oxy-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-2-yl]methoxy]-oxophosphanium?

The IUPAC name of [(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,5R)-3-[[(2R,5R)-5-[6-(2-cyanoethoxy)-2-[(2-phenoxyacetyl)amino]purin-9-yl]-3-[[(2R,5R)-3-[2-(methylamino)-2-oxoacetyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyoxolan-2-yl]methoxy-oxophosphaniumyl]oxy-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-2-yl]methoxy]-oxophosphanium (CID 90275234) is [(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,5R)-3-[[(2R,5R)-5-[6-(2-cyanoethoxy)-2-[(2-phenoxyacetyl)amino]purin-9-yl]-3-[[(2R,5R)-3-[2-(methylamino)-2-oxoacetyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyoxolan-2-yl]methoxy-oxophosphaniumyl]oxy-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-2-yl]methoxy]-oxophosphanium.

What is the SMILES notation for [(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,5R)-3-[[(2R,5R)-5-[6-(2-cyanoethoxy)-2-[(2-phenoxyacetyl)amino]purin-9-yl]-3-[[(2R,5R)-3-[2-(methylamino)-2-oxoacetyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyoxolan-2-yl]methoxy-oxophosphaniumyl]oxy-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-2-yl]methoxy]-oxophosphanium?

The canonical SMILES for [(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,5R)-3-[[(2R,5R)-5-[6-(2-cyanoethoxy)-2-[(2-phenoxyacetyl)amino]purin-9-yl]-3-[[(2R,5R)-3-[2-(methylamino)-2-oxoacetyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyoxolan-2-yl]methoxy-oxophosphaniumyl]oxy-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-2-yl]methoxy]-oxophosphanium is CNC(=O)C(=O)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO[P+](=O)OC1C[C@H](n2cnc3c(OCCC#N)nc(NC(=O)COc4ccccc4)nc32)O[C@@H]1CO[P+](=O)OC1C[C@H](n2cnc3c(NC(=O)COc4ccccc4)ncnc32)O[C@@H]1CO[P+](=O)OC1C[C@H](n2ccc(NC(C)=O)nc2=O)O[C@@H]1CO.

What is the InChIKey of [(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,5R)-3-[[(2R,5R)-5-[6-(2-cyanoethoxy)-2-[(2-phenoxyacetyl)amino]purin-9-yl]-3-[[(2R,5R)-3-[2-(methylamino)-2-oxoacetyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyoxolan-2-yl]methoxy-oxophosphaniumyl]oxy-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-2-yl]methoxy]-oxophosphanium?

The InChIKey is ZARFGKXQACUOFL-ITCIDZDISA-Q. The full InChI is InChI=1S/C63H64N17O26P3/c1-33-23-78(63(89)75-57(33)85)49-19-37(103-60(87)58(86)65-3)42(100-49)25-96-108(91)106-40-22-51(80-32-69-53-56(80)74-61(76-59(53)93-18-10-16-64)73-47(84)29-95-36-13-8-5-9-14-36)102-44(40)27-98-109(92)105-39-21-50(79-31-68-52-54(66-30-67-55(52)79)72-46(83)28-94-35-11-6-4-7-12-35)101-43(39)26-97-107(90)104-38-20-48(99-41(38)24-81)77-17-15-45(70-34(2)82)71-62(77)88/h4-9,11-15,17,23,30-32,37-44,48-51,81H,10,18-22,24-29H2,1-3H3,(H2-3,65,66,67,70,71,72,73,74,75,76,82,83,84,85,86,88,89)/p+3/t37?,38?,39?,40?,41-,42-,43-,44-,48-,49-,50-,51-/m1/s1.

What are the key properties of [(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,5R)-3-[[(2R,5R)-5-[6-(2-cyanoethoxy)-2-[(2-phenoxyacetyl)amino]purin-9-yl]-3-[[(2R,5R)-3-[2-(methylamino)-2-oxoacetyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyoxolan-2-yl]methoxy-oxophosphaniumyl]oxy-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-2-yl]methoxy]-oxophosphanium?

[(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,5R)-3-[[(2R,5R)-5-[6-(2-cyanoethoxy)-2-[(2-phenoxyacetyl)amino]purin-9-yl]-3-[[(2R,5R)-3-[2-(methylamino)-2-oxoacetyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyoxolan-2-yl]methoxy-oxophosphaniumyl]oxy-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-2-yl]methoxy]-oxophosphanium has a molecular weight of 1571.24 g/mol, XLogP of 3.05, 33 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,5R)-3-[[(2R,5R)-5-[6-(2-cyanoethoxy)-2-[(2-phenoxyacetyl)amino]purin-9-yl]-3-[[(2R,5R)-3-[2-(methylamino)-2-oxoacetyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyoxolan-2-yl]methoxy-oxophosphaniumyl]oxy-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-2-yl]methoxy]-oxophosphanium is sourced from PubChem (CID 90275234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).