lithium;[(2S,3S,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;2,2-dimethoxypropane;[(2R,3S,5R)-5-ethyl-4-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-3-yl] benzoate;methane;2-sulfanylidene-1H-pyrimidin-4-one;hydroxide

C80H115LiN10O29S5 — CID 159200051

About lithium;[(2S,3S,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;2,2-dimethoxypropane;[(2R,3S,5R)-5-ethyl-4-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-3-yl] benzoate;methane;2-sulfanylidene-1H-pyrimidin-4-one;hydroxide

lithium;[(2S,3S,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;2,2-dimethoxypropane;[(2R,3S,5R)-5-ethyl-4-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-3-yl] benzoate;methane;2-sulfanylidene-1H-pyrimidin-4-one;hydroxide (PubChem CID 159200051) has the molecular formula C80H115LiN10O29S5 and a molecular weight of 1848.12 g/mol. Its IUPAC name is lithium;[(2S,3S,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;2,2-dimethoxypropane;[(2R,3S,5R)-5-ethyl-4-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-3-yl] benzoate;methane;2-sulfanylidene-1H-pyrimidin-4-one;hydroxide.

Molecular Properties

• Compound Name: lithium;[(2S,3S,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;2,2-dimethoxypropane;[(2R,3S,5R)-5-ethyl-4-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-3-yl] benzoate;methane;2-sulfanylidene-1H-pyrimidin-4-one;hydroxide
• PubChem CID: 159200051
• Molecular Formula: C80H115LiN10O29S5
• Molecular Weight: 1848.12 g/mol
• Exact Mass: 1846.66
• IUPAC Name: lithium;[(2S,3S,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;2,2-dimethoxypropane;[(2R,3S,5R)-5-ethyl-4-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-3-yl] benzoate;methane;2-sulfanylidene-1H-pyrimidin-4-one;hydroxide
• SMILES: C.C.C.CC1(C)OC2[C@@H](CO)O[C@@H](n3cc(CO)c(=O)[nH]c3=S)[C@H]2O1.CC1(C)OC2[C@@H](CO)O[C@@H](n3ccc(=O)[nH]c3=S)[C@H]2O1.CC[C@H]1O[C@@H](OC(C)=O)[C@@H](OC(=O)c2ccccc2)C1C.CC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)[C@@H](OC(=O)c2ccccc2)C1C.COC(C)(C)OC.O=c1cc[nH]c(=S)[nH]1.O=c1ccn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(=S)[nH]1.[Li+].[OH-]
• InChI: InChI=1S/C18H20N2O4S.C16H20O5.C13H18N2O6S.C12H16N2O5S.C9H12N2O5S.C5H12O2.C4H4N2OS.3CH4.Li.H2O/c1-3-13-11(2)15(24-17(22)12-7-5-4-6-8-12)16(23-13)20-10-9-14(21)19-18(20)25;1-4-13-10(2)14(16(20-13)19-11(3)17)21-15(18)12-8-6-5-7-9-12;1-13(2)20-8-7(5-17)19-11(9(8)21-13)15-3-6(4-16)10(18)14-12(15)22;1-12(2)18-8-6(5-15)17-10(9(8)19-12)14-4-3-7(16)13-11(14)20;12-3-4-6(14)7(15)8(16-4)11-2-1-5(13)10-9(11)17;1-5(2,6-3)7-4;7-3-1-2-5-4(8)6-3;;;;;/h4-11,13,15-16H,3H2,1-2H3,(H,19,21,25);5-10,13-14,16H,4H2,1-3H3;3,7-9,11,16-17H,4-5H2,1-2H3,(H,14,18,22);3-4,6,8-10,15H,5H2,1-2H3,(H,13,16,20);1-2,4,6-8,12,14-15H,3H2,(H,10,13,17);1-4H3;1-2H,(H2,5,6,7,8);3*1H4;;1H2/q;;;;;;;;;;+1;/p-1/t11?,13-,15+,16-;10?,13-,14+,16-;7-,8?,9+,11-;6-,8?,9+,10-;4-,6?,7+,8-;;;;;;;/m11111......./s1
• InChIKey: KPEBOVFOVCVPKA-ZOWRPGDKSA-M
• XLogP: 4.45
• TPSA: 531.62 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 38
• Rotatable Bonds: 17
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1848.12
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;[(2S,3S,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;2,2-dimethoxypropane;[(2R,3S,5R)-5-ethyl-4-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-3-yl] benzoate;methane;2-sulfanylidene-1H-pyrimidin-4-one;hydroxide?

The IUPAC name of lithium;[(2S,3S,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;2,2-dimethoxypropane;[(2R,3S,5R)-5-ethyl-4-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-3-yl] benzoate;methane;2-sulfanylidene-1H-pyrimidin-4-one;hydroxide (CID 159200051) is lithium;[(2S,3S,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;2,2-dimethoxypropane;[(2R,3S,5R)-5-ethyl-4-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-3-yl] benzoate;methane;2-sulfanylidene-1H-pyrimidin-4-one;hydroxide.

What is the SMILES notation for lithium;[(2S,3S,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;2,2-dimethoxypropane;[(2R,3S,5R)-5-ethyl-4-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-3-yl] benzoate;methane;2-sulfanylidene-1H-pyrimidin-4-one;hydroxide?

The canonical SMILES for lithium;[(2S,3S,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;2,2-dimethoxypropane;[(2R,3S,5R)-5-ethyl-4-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-3-yl] benzoate;methane;2-sulfanylidene-1H-pyrimidin-4-one;hydroxide is C.C.C.CC1(C)OC2[C@@H](CO)O[C@@H](n3cc(CO)c(=O)[nH]c3=S)[C@H]2O1.CC1(C)OC2[C@@H](CO)O[C@@H](n3ccc(=O)[nH]c3=S)[C@H]2O1.CC[C@H]1O[C@@H](OC(C)=O)[C@@H](OC(=O)c2ccccc2)C1C.CC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)[C@@H](OC(=O)c2ccccc2)C1C.COC(C)(C)OC.O=c1cc[nH]c(=S)[nH]1.O=c1ccn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(=S)[nH]1.[Li+].[OH-].

What is the InChIKey of lithium;[(2S,3S,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;2,2-dimethoxypropane;[(2R,3S,5R)-5-ethyl-4-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-3-yl] benzoate;methane;2-sulfanylidene-1H-pyrimidin-4-one;hydroxide?

The InChIKey is KPEBOVFOVCVPKA-ZOWRPGDKSA-M. The full InChI is InChI=1S/C18H20N2O4S.C16H20O5.C13H18N2O6S.C12H16N2O5S.C9H12N2O5S.C5H12O2.C4H4N2OS.3CH4.Li.H2O/c1-3-13-11(2)15(24-17(22)12-7-5-4-6-8-12)16(23-13)20-10-9-14(21)19-18(20)25;1-4-13-10(2)14(16(20-13)19-11(3)17)21-15(18)12-8-6-5-7-9-12;1-13(2)20-8-7(5-17)19-11(9(8)21-13)15-3-6(4-16)10(18)14-12(15)22;1-12(2)18-8-6(5-15)17-10(9(8)19-12)14-4-3-7(16)13-11(14)20;12-3-4-6(14)7(15)8(16-4)11-2-1-5(13)10-9(11)17;1-5(2,6-3)7-4;7-3-1-2-5-4(8)6-3;;;;;/h4-11,13,15-16H,3H2,1-2H3,(H,19,21,25);5-10,13-14,16H,4H2,1-3H3;3,7-9,11,16-17H,4-5H2,1-2H3,(H,14,18,22);3-4,6,8-10,15H,5H2,1-2H3,(H,13,16,20);1-2,4,6-8,12,14-15H,3H2,(H,10,13,17);1-4H3;1-2H,(H2,5,6,7,8);3*1H4;;1H2/q;;;;;;;;;;+1;/p-1/t11?,13-,15+,16-;10?,13-,14+,16-;7-,8?,9+,11-;6-,8?,9+,10-;4-,6?,7+,8-;;;;;;;/m11111......./s1.

What are the key properties of lithium;[(2S,3S,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;2,2-dimethoxypropane;[(2R,3S,5R)-5-ethyl-4-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-3-yl] benzoate;methane;2-sulfanylidene-1H-pyrimidin-4-one;hydroxide?

lithium;[(2S,3S,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;2,2-dimethoxypropane;[(2R,3S,5R)-5-ethyl-4-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-3-yl] benzoate;methane;2-sulfanylidene-1H-pyrimidin-4-one;hydroxide has a molecular weight of 1848.12 g/mol, XLogP of 4.45, 17 rotatable bonds, 12 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;[(2S,3S,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;2,2-dimethoxypropane;[(2R,3S,5R)-5-ethyl-4-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-3-yl] benzoate;methane;2-sulfanylidene-1H-pyrimidin-4-one;hydroxide is sourced from PubChem (CID 159200051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).