[(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)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-oxamoyloxyoxolan-2-yl]methoxy-oxophosphaniumyl]oxyoxolan-2-yl]methoxy-oxophosphaniumyl]oxy-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-2-yl]methoxy]-oxophosphanium

C62H65N17O26P3+3 — CID 126541479

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)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-oxamoyloxyoxolan-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)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-oxamoyloxyoxolan-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 126541479) has the molecular formula C62H65N17O26P3+3 and a molecular weight of 1557.22 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)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-oxamoyloxyoxolan-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)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-oxamoyloxyoxolan-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: 126541479
• Molecular Formula: C62H65N17O26P3+3
• Molecular Weight: 1557.22 g/mol
• Exact Mass: 1556.35
• 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)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-oxamoyloxyoxolan-2-yl]methoxy-oxophosphaniumyl]oxyoxolan-2-yl]methoxy-oxophosphaniumyl]oxy-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-2-yl]methoxy]-oxophosphanium
• SMILES: CC(=O)Nc1ccn([C@H]2CC(O[P+](=O)OC[C@H]3O[C@@H](n4cnc5c(NC(=O)COc6ccccc6)ncnc54)CC3O[P+](=O)OC[C@H]3O[C@@H](n4cnc5c(OCCC#N)nc(NC(=O)COc6ccccc6)nc54)CC3O[P+](=O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)CC3OC(=O)C(N)=O)[C@@H](CO)O2)c(=O)n1
• InChI: InChI=1S/C62H62N17O26P3/c1-32-22-77(62(88)74-57(32)85)48-18-36(102-59(86)53(64)84)41(99-48)24-95-107(90)105-39-21-50(79-31-68-52-56(79)73-60(75-58(52)92-17-9-15-63)72-46(83)28-94-35-12-7-4-8-13-35)101-43(39)26-97-108(91)104-38-20-49(78-30-67-51-54(65-29-66-55(51)78)71-45(82)27-93-34-10-5-3-6-11-34)100-42(38)25-96-106(89)103-37-19-47(98-40(37)23-80)76-16-14-44(69-33(2)81)70-61(76)87/h3-8,10-14,16,22,29-31,36-43,47-50,80H,9,17-21,23-28H2,1-2H3,(H3-3,64,65,66,69,70,71,72,73,74,75,81,82,83,84,85,87,88)/p+3/t36?,37?,38?,39?,40-,41-,42-,43-,47-,48-,49-,50-/m1/s1
• InChIKey: CEUOLEHTUODOFA-QLTFVDPHSA-Q
• XLogP: 2.78
• TPSA: 548.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 38
• Rotatable Bonds: 33
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1557.22
LogP ≤ 5	2.78
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)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-oxamoyloxyoxolan-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)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-oxamoyloxyoxolan-2-yl]methoxy-oxophosphaniumyl]oxyoxolan-2-yl]methoxy-oxophosphaniumyl]oxy-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-2-yl]methoxy]-oxophosphanium (CID 126541479) 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)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-oxamoyloxyoxolan-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)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-oxamoyloxyoxolan-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)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-oxamoyloxyoxolan-2-yl]methoxy-oxophosphaniumyl]oxyoxolan-2-yl]methoxy-oxophosphaniumyl]oxy-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-2-yl]methoxy]-oxophosphanium is CC(=O)Nc1ccn([C@H]2CC(O[P+](=O)OC[C@H]3O[C@@H](n4cnc5c(NC(=O)COc6ccccc6)ncnc54)CC3O[P+](=O)OC[C@H]3O[C@@H](n4cnc5c(OCCC#N)nc(NC(=O)COc6ccccc6)nc54)CC3O[P+](=O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)CC3OC(=O)C(N)=O)[C@@H](CO)O2)c(=O)n1.

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)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-oxamoyloxyoxolan-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 CEUOLEHTUODOFA-QLTFVDPHSA-Q. The full InChI is InChI=1S/C62H62N17O26P3/c1-32-22-77(62(88)74-57(32)85)48-18-36(102-59(86)53(64)84)41(99-48)24-95-107(90)105-39-21-50(79-31-68-52-56(79)73-60(75-58(52)92-17-9-15-63)72-46(83)28-94-35-12-7-4-8-13-35)101-43(39)26-97-108(91)104-38-20-49(78-30-67-51-54(65-29-66-55(51)78)71-45(82)27-93-34-10-5-3-6-11-34)100-42(38)25-96-106(89)103-37-19-47(98-40(37)23-80)76-16-14-44(69-33(2)81)70-61(76)87/h3-8,10-14,16,22,29-31,36-43,47-50,80H,9,17-21,23-28H2,1-2H3,(H3-3,64,65,66,69,70,71,72,73,74,75,81,82,83,84,85,87,88)/p+3/t36?,37?,38?,39?,40-,41-,42-,43-,47-,48-,49-,50-/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)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-oxamoyloxyoxolan-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)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-oxamoyloxyoxolan-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 1557.22 g/mol, XLogP of 2.78, 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)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-oxamoyloxyoxolan-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 126541479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).