[(4S,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4S,5R)-2-[5-(bromomethyl)-2,4-dioxopyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylaminomethyl)pyrimidine-2,4-dione;[(2R,4S,5R)-5-ethyl-2-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]-4-methyloxolan-3-yl] acetate;5-(hydroxymethyl)-1H-pyrimidine-2,4-dione

C55H80BrN9O25 — CID 159361765

About [(4S,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4S,5R)-2-[5-(bromomethyl)-2,4-dioxopyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylaminomethyl)pyrimidine-2,4-dione;[(2R,4S,5R)-5-ethyl-2-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]-4-methyloxolan-3-yl] acetate;5-(hydroxymethyl)-1H-pyrimidine-2,4-dione

[(4S,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4S,5R)-2-[5-(bromomethyl)-2,4-dioxopyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylaminomethyl)pyrimidine-2,4-dione;[(2R,4S,5R)-5-ethyl-2-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]-4-methyloxolan-3-yl] acetate;5-(hydroxymethyl)-1H-pyrimidine-2,4-dione (PubChem CID 159361765) has the molecular formula C55H80BrN9O25 and a molecular weight of 1347.19 g/mol. Its IUPAC name is [(4S,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4S,5R)-2-[5-(bromomethyl)-2,4-dioxopyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylaminomethyl)pyrimidine-2,4-dione;[(2R,4S,5R)-5-ethyl-2-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]-4-methyloxolan-3-yl] acetate;5-(hydroxymethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: [(4S,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4S,5R)-2-[5-(bromomethyl)-2,4-dioxopyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylaminomethyl)pyrimidine-2,4-dione;[(2R,4S,5R)-5-ethyl-2-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]-4-methyloxolan-3-yl] acetate;5-(hydroxymethyl)-1H-pyrimidine-2,4-dione
• PubChem CID: 159361765
• Molecular Formula: C55H80BrN9O25
• Molecular Weight: 1347.19 g/mol
• Exact Mass: 1345.44
• IUPAC Name: [(4S,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4S,5R)-2-[5-(bromomethyl)-2,4-dioxopyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylaminomethyl)pyrimidine-2,4-dione;[(2R,4S,5R)-5-ethyl-2-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]-4-methyloxolan-3-yl] acetate;5-(hydroxymethyl)-1H-pyrimidine-2,4-dione
• SMILES: CC[C@H]1OC(OC(C)=O)C(OC(C)=O)[C@H]1C.CC[C@H]1O[C@@H](n2cc(CBr)c(=O)[nH]c2=O)C(OC(C)=O)[C@H]1C.CC[C@H]1O[C@@H](n2cc(CO)c(=O)[nH]c2=O)C(OC(C)=O)[C@H]1C.CNCc1cn([C@@H]2O[C@H](CO)[C@H](O)C2O)c(=O)[nH]c1=O.O=c1[nH]cc(CO)c(=O)[nH]1
• InChI: InChI=1S/C14H19BrN2O5.C14H20N2O6.C11H17N3O6.C11H18O5.C5H6N2O3/c1-4-10-7(2)11(21-8(3)18)13(22-10)17-6-9(5-15)12(19)16-14(17)20;1-4-10-7(2)11(21-8(3)18)13(22-10)16-5-9(6-17)12(19)15-14(16)20;1-12-2-5-3-14(11(19)13-9(5)18)10-8(17)7(16)6(4-15)20-10;1-5-9-6(2)10(14-7(3)12)11(16-9)15-8(4)13;8-2-3-1-6-5(10)7-4(3)9/h6-7,10-11,13H,4-5H2,1-3H3,(H,16,19,20);5,7,10-11,13,17H,4,6H2,1-3H3,(H,15,19,20);3,6-8,10,12,15-17H,2,4H2,1H3,(H,13,18,19);6,9-11H,5H2,1-4H3;1,8H,2H2,(H2,6,7,9,10)/t2*7-,10+,11?,13+;6-,7+,8?,10-;6-,9+,10?,11?;/m0010./s1
• InChIKey: LIQBICUBLMVIDI-HIEPXFCHSA-N
• XLogP: -2.11
• TPSA: 485.60 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 16
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1347.19
LogP ≤ 5	-2.11
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4S,5R)-2-[5-(bromomethyl)-2,4-dioxopyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylaminomethyl)pyrimidine-2,4-dione;[(2R,4S,5R)-5-ethyl-2-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]-4-methyloxolan-3-yl] acetate;5-(hydroxymethyl)-1H-pyrimidine-2,4-dione?

The IUPAC name of [(4S,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4S,5R)-2-[5-(bromomethyl)-2,4-dioxopyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylaminomethyl)pyrimidine-2,4-dione;[(2R,4S,5R)-5-ethyl-2-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]-4-methyloxolan-3-yl] acetate;5-(hydroxymethyl)-1H-pyrimidine-2,4-dione (CID 159361765) is [(4S,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4S,5R)-2-[5-(bromomethyl)-2,4-dioxopyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylaminomethyl)pyrimidine-2,4-dione;[(2R,4S,5R)-5-ethyl-2-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]-4-methyloxolan-3-yl] acetate;5-(hydroxymethyl)-1H-pyrimidine-2,4-dione.

What is the SMILES notation for [(4S,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4S,5R)-2-[5-(bromomethyl)-2,4-dioxopyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylaminomethyl)pyrimidine-2,4-dione;[(2R,4S,5R)-5-ethyl-2-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]-4-methyloxolan-3-yl] acetate;5-(hydroxymethyl)-1H-pyrimidine-2,4-dione?

The canonical SMILES for [(4S,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4S,5R)-2-[5-(bromomethyl)-2,4-dioxopyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylaminomethyl)pyrimidine-2,4-dione;[(2R,4S,5R)-5-ethyl-2-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]-4-methyloxolan-3-yl] acetate;5-(hydroxymethyl)-1H-pyrimidine-2,4-dione is CC[C@H]1OC(OC(C)=O)C(OC(C)=O)[C@H]1C.CC[C@H]1O[C@@H](n2cc(CBr)c(=O)[nH]c2=O)C(OC(C)=O)[C@H]1C.CC[C@H]1O[C@@H](n2cc(CO)c(=O)[nH]c2=O)C(OC(C)=O)[C@H]1C.CNCc1cn([C@@H]2O[C@H](CO)[C@H](O)C2O)c(=O)[nH]c1=O.O=c1[nH]cc(CO)c(=O)[nH]1.

What is the InChIKey of [(4S,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4S,5R)-2-[5-(bromomethyl)-2,4-dioxopyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylaminomethyl)pyrimidine-2,4-dione;[(2R,4S,5R)-5-ethyl-2-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]-4-methyloxolan-3-yl] acetate;5-(hydroxymethyl)-1H-pyrimidine-2,4-dione?

The InChIKey is LIQBICUBLMVIDI-HIEPXFCHSA-N. The full InChI is InChI=1S/C14H19BrN2O5.C14H20N2O6.C11H17N3O6.C11H18O5.C5H6N2O3/c1-4-10-7(2)11(21-8(3)18)13(22-10)17-6-9(5-15)12(19)16-14(17)20;1-4-10-7(2)11(21-8(3)18)13(22-10)16-5-9(6-17)12(19)15-14(16)20;1-12-2-5-3-14(11(19)13-9(5)18)10-8(17)7(16)6(4-15)20-10;1-5-9-6(2)10(14-7(3)12)11(16-9)15-8(4)13;8-2-3-1-6-5(10)7-4(3)9/h6-7,10-11,13H,4-5H2,1-3H3,(H,16,19,20);5,7,10-11,13,17H,4,6H2,1-3H3,(H,15,19,20);3,6-8,10,12,15-17H,2,4H2,1H3,(H,13,18,19);6,9-11H,5H2,1-4H3;1,8H,2H2,(H2,6,7,9,10)/t2*7-,10+,11?,13+;6-,7+,8?,10-;6-,9+,10?,11?;/m0010./s1.

What are the key properties of [(4S,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4S,5R)-2-[5-(bromomethyl)-2,4-dioxopyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylaminomethyl)pyrimidine-2,4-dione;[(2R,4S,5R)-5-ethyl-2-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]-4-methyloxolan-3-yl] acetate;5-(hydroxymethyl)-1H-pyrimidine-2,4-dione?

[(4S,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4S,5R)-2-[5-(bromomethyl)-2,4-dioxopyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylaminomethyl)pyrimidine-2,4-dione;[(2R,4S,5R)-5-ethyl-2-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]-4-methyloxolan-3-yl] acetate;5-(hydroxymethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 1347.19 g/mol, XLogP of -2.11, 16 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4S,5R)-2-[5-(bromomethyl)-2,4-dioxopyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylaminomethyl)pyrimidine-2,4-dione;[(2R,4S,5R)-5-ethyl-2-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]-4-methyloxolan-3-yl] acetate;5-(hydroxymethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 159361765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).