[(3S,5R)-2-acetyloxy-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate;N-[7-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,3S,5R)-5-ethyl-5-ethynyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl] acetate;[(2R,3S,5R)-5-ethyl-5-ethynyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate;molecular hydrogen

C89H122N20O23 — CID 164990522

About [(3S,5R)-2-acetyloxy-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate;N-[7-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,3S,5R)-5-ethyl-5-ethynyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl] acetate;[(2R,3S,5R)-5-ethyl-5-ethynyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate;molecular hydrogen

[(3S,5R)-2-acetyloxy-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate;N-[7-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,3S,5R)-5-ethyl-5-ethynyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl] acetate;[(2R,3S,5R)-5-ethyl-5-ethynyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate;molecular hydrogen (PubChem CID 164990522) has the molecular formula C89H122N20O23 and a molecular weight of 1840.07 g/mol. Its IUPAC name is [(3S,5R)-2-acetyloxy-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate;N-[7-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,3S,5R)-5-ethyl-5-ethynyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl] acetate;[(2R,3S,5R)-5-ethyl-5-ethynyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate;molecular hydrogen.

Molecular Properties

• Compound Name: [(3S,5R)-2-acetyloxy-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate;N-[7-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,3S,5R)-5-ethyl-5-ethynyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl] acetate;[(2R,3S,5R)-5-ethyl-5-ethynyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate;molecular hydrogen
• PubChem CID: 164990522
• Molecular Formula: C89H122N20O23
• Molecular Weight: 1840.07 g/mol
• Exact Mass: 1838.90
• IUPAC Name: [(3S,5R)-2-acetyloxy-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate;N-[7-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,3S,5R)-5-ethyl-5-ethynyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl] acetate;[(2R,3S,5R)-5-ethyl-5-ethynyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate;molecular hydrogen
• SMILES: C#C[C@]1(CC)OC(OC(C)=O)[C@@H](OC(C)=O)C1C.C#C[C@]1(CC)O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@@H](O)C1C.C#C[C@]1(CC)O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@@H](OC(C)=O)C1C.C#C[C@]1(CC)O[C@@H](n2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c32)[C@@H](O)C1C.C#C[C@]1(CC)O[C@@H](n2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c32)[C@@H](OC(C)=O)C1C.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/2C20H25N5O5.2C18H23N5O4.C13H18O5.4H2/c1-7-20(8-2)11(5)14(29-12(6)26)18(30-20)25-9-21-15-13(25)17(28)24-19(22-15)23-16(27)10(3)4;1-7-20(8-2)11(5)14(29-12(6)26)18(30-20)25-9-21-13-15(25)22-19(24-17(13)28)23-16(27)10(3)4;1-6-18(7-2)10(5)12(24)16(27-18)23-8-19-13-11(23)15(26)22-17(20-13)21-14(25)9(3)4;1-6-18(7-2)10(5)12(24)16(27-18)23-8-19-11-13(23)20-17(22-15(11)26)21-14(25)9(3)4;1-6-13(7-2)8(3)11(16-9(4)14)12(18-13)17-10(5)15;;;;/h2*1,9-11,14,18H,8H2,2-6H3,(H2,22,23,24,27,28);2*1,8-10,12,16,24H,7H2,2-5H3,(H2,20,21,22,25,26);1,8,11-12H,7H2,2-5H3;4*1H/t2*11?,14-,18+,20+;2*10?,12-,16+,18+;8?,11-,12?,13+;;;;/m00000..../s1
• InChIKey: GUCSCBRPAPHVOP-XAZPATQMSA-N
• XLogP: 7.47
• TPSA: 562.49 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 35
• Rotatable Bonds: 21
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1840.07
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-2-acetyloxy-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate;N-[7-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,3S,5R)-5-ethyl-5-ethynyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl] acetate;[(2R,3S,5R)-5-ethyl-5-ethynyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate;molecular hydrogen?

The IUPAC name of [(3S,5R)-2-acetyloxy-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate;N-[7-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,3S,5R)-5-ethyl-5-ethynyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl] acetate;[(2R,3S,5R)-5-ethyl-5-ethynyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate;molecular hydrogen (CID 164990522) is [(3S,5R)-2-acetyloxy-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate;N-[7-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,3S,5R)-5-ethyl-5-ethynyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl] acetate;[(2R,3S,5R)-5-ethyl-5-ethynyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate;molecular hydrogen.

What is the SMILES notation for [(3S,5R)-2-acetyloxy-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate;N-[7-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,3S,5R)-5-ethyl-5-ethynyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl] acetate;[(2R,3S,5R)-5-ethyl-5-ethynyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate;molecular hydrogen?

The canonical SMILES for [(3S,5R)-2-acetyloxy-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate;N-[7-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,3S,5R)-5-ethyl-5-ethynyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl] acetate;[(2R,3S,5R)-5-ethyl-5-ethynyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate;molecular hydrogen is C#C[C@]1(CC)OC(OC(C)=O)[C@@H](OC(C)=O)C1C.C#C[C@]1(CC)O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@@H](O)C1C.C#C[C@]1(CC)O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@@H](OC(C)=O)C1C.C#C[C@]1(CC)O[C@@H](n2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c32)[C@@H](O)C1C.C#C[C@]1(CC)O[C@@H](n2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c32)[C@@H](OC(C)=O)C1C.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of [(3S,5R)-2-acetyloxy-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate;N-[7-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,3S,5R)-5-ethyl-5-ethynyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl] acetate;[(2R,3S,5R)-5-ethyl-5-ethynyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate;molecular hydrogen?

The InChIKey is GUCSCBRPAPHVOP-XAZPATQMSA-N. The full InChI is InChI=1S/2C20H25N5O5.2C18H23N5O4.C13H18O5.4H2/c1-7-20(8-2)11(5)14(29-12(6)26)18(30-20)25-9-21-15-13(25)17(28)24-19(22-15)23-16(27)10(3)4;1-7-20(8-2)11(5)14(29-12(6)26)18(30-20)25-9-21-13-15(25)22-19(24-17(13)28)23-16(27)10(3)4;1-6-18(7-2)10(5)12(24)16(27-18)23-8-19-13-11(23)15(26)22-17(20-13)21-14(25)9(3)4;1-6-18(7-2)10(5)12(24)16(27-18)23-8-19-11-13(23)20-17(22-15(11)26)21-14(25)9(3)4;1-6-13(7-2)8(3)11(16-9(4)14)12(18-13)17-10(5)15;;;;/h2*1,9-11,14,18H,8H2,2-6H3,(H2,22,23,24,27,28);2*1,8-10,12,16,24H,7H2,2-5H3,(H2,20,21,22,25,26);1,8,11-12H,7H2,2-5H3;4*1H/t2*11?,14-,18+,20+;2*10?,12-,16+,18+;8?,11-,12?,13+;;;;/m00000..../s1.

What are the key properties of [(3S,5R)-2-acetyloxy-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate;N-[7-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,3S,5R)-5-ethyl-5-ethynyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl] acetate;[(2R,3S,5R)-5-ethyl-5-ethynyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate;molecular hydrogen?

[(3S,5R)-2-acetyloxy-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate;N-[7-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,3S,5R)-5-ethyl-5-ethynyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl] acetate;[(2R,3S,5R)-5-ethyl-5-ethynyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate;molecular hydrogen has a molecular weight of 1840.07 g/mol, XLogP of 7.47, 21 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R)-2-acetyloxy-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate;N-[7-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,3S,5R)-5-ethyl-5-ethynyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl] acetate;[(2R,3S,5R)-5-ethyl-5-ethynyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate;molecular hydrogen is sourced from PubChem (CID 164990522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).