[4-(4-acetamido-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl benzoate;4-amino-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl benzoate;2-(benzoyloxymethyl)-1,3-dioxolane-4-carboxylic acid;[2-(benzoyloxymethyl)-1,3-dioxolan-4-yl] 3-chlorobenzoate;[2-(chloromethyl)-1,3-dioxolan-4-yl]methanol;[4-(hydroxymethyl)-1,3-dioxolan-2-yl]methyl benzoate;methane

C94H121Cl2N9O35 — CID 162011473

About [4-(4-acetamido-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl benzoate;4-amino-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl benzoate;2-(benzoyloxymethyl)-1,3-dioxolane-4-carboxylic acid;[2-(benzoyloxymethyl)-1,3-dioxolan-4-yl] 3-chlorobenzoate;[2-(chloromethyl)-1,3-dioxolan-4-yl]methanol;[4-(hydroxymethyl)-1,3-dioxolan-2-yl]methyl benzoate;methane

[4-(4-acetamido-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl benzoate;4-amino-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl benzoate;2-(benzoyloxymethyl)-1,3-dioxolane-4-carboxylic acid;[2-(benzoyloxymethyl)-1,3-dioxolan-4-yl] 3-chlorobenzoate;[2-(chloromethyl)-1,3-dioxolan-4-yl]methanol;[4-(hydroxymethyl)-1,3-dioxolan-2-yl]methyl benzoate;methane (PubChem CID 162011473) has the molecular formula C94H121Cl2N9O35 and a molecular weight of 2007.94 g/mol. Its IUPAC name is [4-(4-acetamido-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl benzoate;4-amino-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl benzoate;2-(benzoyloxymethyl)-1,3-dioxolane-4-carboxylic acid;[2-(benzoyloxymethyl)-1,3-dioxolan-4-yl] 3-chlorobenzoate;[2-(chloromethyl)-1,3-dioxolan-4-yl]methanol;[4-(hydroxymethyl)-1,3-dioxolan-2-yl]methyl benzoate;methane.

Molecular Properties

• Compound Name: [4-(4-acetamido-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl benzoate;4-amino-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl benzoate;2-(benzoyloxymethyl)-1,3-dioxolane-4-carboxylic acid;[2-(benzoyloxymethyl)-1,3-dioxolan-4-yl] 3-chlorobenzoate;[2-(chloromethyl)-1,3-dioxolan-4-yl]methanol;[4-(hydroxymethyl)-1,3-dioxolan-2-yl]methyl benzoate;methane
• PubChem CID: 162011473
• Molecular Formula: C94H121Cl2N9O35
• Molecular Weight: 2007.94 g/mol
• Exact Mass: 2005.73
• IUPAC Name: [4-(4-acetamido-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl benzoate;4-amino-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl benzoate;2-(benzoyloxymethyl)-1,3-dioxolane-4-carboxylic acid;[2-(benzoyloxymethyl)-1,3-dioxolan-4-yl] 3-chlorobenzoate;[2-(chloromethyl)-1,3-dioxolan-4-yl]methanol;[4-(hydroxymethyl)-1,3-dioxolan-2-yl]methyl benzoate;methane
• SMILES: C.C.C.C.C.C.C.CC(=O)Nc1ccn(C2COC(COC(=O)c3ccccc3)O2)c(=O)n1.Nc1ccn(C2COC(CO)O2)c(=O)n1.Nc1ccn(C2COC(COC(=O)c3ccccc3)O2)c(=O)n1.O=C(OCC1OCC(C(=O)O)O1)c1ccccc1.O=C(OCC1OCC(CO)O1)c1ccccc1.O=C(OCC1OCC(OC(=O)c2cccc(Cl)c2)O1)c1ccccc1.OCC1COC(CCl)O1
• InChI: InChI=1S/C18H15ClO6.C17H17N3O6.C15H15N3O5.C12H12O6.C12H14O5.C8H11N3O4.C5H9ClO3.7CH4/c19-14-8-4-7-13(9-14)18(21)25-16-11-22-15(24-16)10-23-17(20)12-5-2-1-3-6-12;1-11(21)18-13-7-8-20(17(23)19-13)14-9-24-15(26-14)10-25-16(22)12-5-3-2-4-6-12;16-11-6-7-18(15(20)17-11)12-8-21-13(23-12)9-22-14(19)10-4-2-1-3-5-10;13-11(14)9-6-16-10(18-9)7-17-12(15)8-4-2-1-3-5-8;13-6-10-7-15-11(17-10)8-16-12(14)9-4-2-1-3-5-9;9-5-1-2-11(8(13)10-5)6-4-14-7(3-12)15-6;6-1-5-8-3-4(2-7)9-5;;;;;;;/h1-9,15-16H,10-11H2;2-8,14-15H,9-10H2,1H3,(H,18,19,21,23);1-7,12-13H,8-9H2,(H2,16,17,20);1-5,9-10H,6-7H2,(H,13,14);1-5,10-11,13H,6-8H2;1-2,6-7,12H,3-4H2,(H2,9,10,13);4-5,7H,1-3H2;7*1H4
• InChIKey: YTNQILYNYOOIKQ-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 570.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 42
• Rotatable Bonds: 26
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2007.94
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	42

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 [4-(4-acetamido-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl benzoate;4-amino-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl benzoate;2-(benzoyloxymethyl)-1,3-dioxolane-4-carboxylic acid;[2-(benzoyloxymethyl)-1,3-dioxolan-4-yl] 3-chlorobenzoate;[2-(chloromethyl)-1,3-dioxolan-4-yl]methanol;[4-(hydroxymethyl)-1,3-dioxolan-2-yl]methyl benzoate;methane?

The IUPAC name of [4-(4-acetamido-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl benzoate;4-amino-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl benzoate;2-(benzoyloxymethyl)-1,3-dioxolane-4-carboxylic acid;[2-(benzoyloxymethyl)-1,3-dioxolan-4-yl] 3-chlorobenzoate;[2-(chloromethyl)-1,3-dioxolan-4-yl]methanol;[4-(hydroxymethyl)-1,3-dioxolan-2-yl]methyl benzoate;methane (CID 162011473) is [4-(4-acetamido-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl benzoate;4-amino-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl benzoate;2-(benzoyloxymethyl)-1,3-dioxolane-4-carboxylic acid;[2-(benzoyloxymethyl)-1,3-dioxolan-4-yl] 3-chlorobenzoate;[2-(chloromethyl)-1,3-dioxolan-4-yl]methanol;[4-(hydroxymethyl)-1,3-dioxolan-2-yl]methyl benzoate;methane.

What is the SMILES notation for [4-(4-acetamido-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl benzoate;4-amino-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl benzoate;2-(benzoyloxymethyl)-1,3-dioxolane-4-carboxylic acid;[2-(benzoyloxymethyl)-1,3-dioxolan-4-yl] 3-chlorobenzoate;[2-(chloromethyl)-1,3-dioxolan-4-yl]methanol;[4-(hydroxymethyl)-1,3-dioxolan-2-yl]methyl benzoate;methane?

The canonical SMILES for [4-(4-acetamido-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl benzoate;4-amino-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl benzoate;2-(benzoyloxymethyl)-1,3-dioxolane-4-carboxylic acid;[2-(benzoyloxymethyl)-1,3-dioxolan-4-yl] 3-chlorobenzoate;[2-(chloromethyl)-1,3-dioxolan-4-yl]methanol;[4-(hydroxymethyl)-1,3-dioxolan-2-yl]methyl benzoate;methane is C.C.C.C.C.C.C.CC(=O)Nc1ccn(C2COC(COC(=O)c3ccccc3)O2)c(=O)n1.Nc1ccn(C2COC(CO)O2)c(=O)n1.Nc1ccn(C2COC(COC(=O)c3ccccc3)O2)c(=O)n1.O=C(OCC1OCC(C(=O)O)O1)c1ccccc1.O=C(OCC1OCC(CO)O1)c1ccccc1.O=C(OCC1OCC(OC(=O)c2cccc(Cl)c2)O1)c1ccccc1.OCC1COC(CCl)O1.

What is the InChIKey of [4-(4-acetamido-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl benzoate;4-amino-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl benzoate;2-(benzoyloxymethyl)-1,3-dioxolane-4-carboxylic acid;[2-(benzoyloxymethyl)-1,3-dioxolan-4-yl] 3-chlorobenzoate;[2-(chloromethyl)-1,3-dioxolan-4-yl]methanol;[4-(hydroxymethyl)-1,3-dioxolan-2-yl]methyl benzoate;methane?

The InChIKey is YTNQILYNYOOIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO6.C17H17N3O6.C15H15N3O5.C12H12O6.C12H14O5.C8H11N3O4.C5H9ClO3.7CH4/c19-14-8-4-7-13(9-14)18(21)25-16-11-22-15(24-16)10-23-17(20)12-5-2-1-3-6-12;1-11(21)18-13-7-8-20(17(23)19-13)14-9-24-15(26-14)10-25-16(22)12-5-3-2-4-6-12;16-11-6-7-18(15(20)17-11)12-8-21-13(23-12)9-22-14(19)10-4-2-1-3-5-10;13-11(14)9-6-16-10(18-9)7-17-12(15)8-4-2-1-3-5-8;13-6-10-7-15-11(17-10)8-16-12(14)9-4-2-1-3-5-9;9-5-1-2-11(8(13)10-5)6-4-14-7(3-12)15-6;6-1-5-8-3-4(2-7)9-5;;;;;;;/h1-9,15-16H,10-11H2;2-8,14-15H,9-10H2,1H3,(H,18,19,21,23);1-7,12-13H,8-9H2,(H2,16,17,20);1-5,9-10H,6-7H2,(H,13,14);1-5,10-11,13H,6-8H2;1-2,6-7,12H,3-4H2,(H2,9,10,13);4-5,7H,1-3H2;7*1H4.

What are the key properties of [4-(4-acetamido-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl benzoate;4-amino-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl benzoate;2-(benzoyloxymethyl)-1,3-dioxolane-4-carboxylic acid;[2-(benzoyloxymethyl)-1,3-dioxolan-4-yl] 3-chlorobenzoate;[2-(chloromethyl)-1,3-dioxolan-4-yl]methanol;[4-(hydroxymethyl)-1,3-dioxolan-2-yl]methyl benzoate;methane?

[4-(4-acetamido-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl benzoate;4-amino-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl benzoate;2-(benzoyloxymethyl)-1,3-dioxolane-4-carboxylic acid;[2-(benzoyloxymethyl)-1,3-dioxolan-4-yl] 3-chlorobenzoate;[2-(chloromethyl)-1,3-dioxolan-4-yl]methanol;[4-(hydroxymethyl)-1,3-dioxolan-2-yl]methyl benzoate;methane has a molecular weight of 2007.94 g/mol, XLogP of 8.88, 26 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-acetamido-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl benzoate;4-amino-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl benzoate;2-(benzoyloxymethyl)-1,3-dioxolane-4-carboxylic acid;[2-(benzoyloxymethyl)-1,3-dioxolan-4-yl] 3-chlorobenzoate;[2-(chloromethyl)-1,3-dioxolan-4-yl]methanol;[4-(hydroxymethyl)-1,3-dioxolan-2-yl]methyl benzoate;methane is sourced from PubChem (CID 162011473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).