[(2R,5S)-3,4-diacetyloxy-5-[1-[2-(dimethylamino)ethyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methyl acetate

C19H27N3O9 — CID 174112503

About [(2R,5S)-3,4-diacetyloxy-5-[1-[2-(dimethylamino)ethyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methyl acetate

[(2R,5S)-3,4-diacetyloxy-5-[1-[2-(dimethylamino)ethyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methyl acetate (PubChem CID 174112503) has the molecular formula C19H27N3O9 and a molecular weight of 441.44 g/mol. Its IUPAC name is [(2R,5S)-3,4-diacetyloxy-5-[1-[2-(dimethylamino)ethyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,5S)-3,4-diacetyloxy-5-[1-[2-(dimethylamino)ethyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methyl acetate
• PubChem CID: 174112503
• Molecular Formula: C19H27N3O9
• Molecular Weight: 441.44 g/mol
• Exact Mass: 441.17
• IUPAC Name: [(2R,5S)-3,4-diacetyloxy-5-[1-[2-(dimethylamino)ethyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](c2cn(CCN(C)C)c(=O)[nH]c2=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C19H27N3O9/c1-10(23)28-9-14-16(29-11(2)24)17(30-12(3)25)15(31-14)13-8-22(7-6-21(4)5)19(27)20-18(13)26/h8,14-17H,6-7,9H2,1-5H3,(H,20,26,27)/t14-,15+,16?,17?/m1/s1
• InChIKey: ARXXBBIYFKFIQR-XNIRIUNOSA-N
• XLogP: -1.04
• TPSA: 146.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.44
LogP ≤ 5	-1.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-3,4-diacetyloxy-5-[1-[2-(dimethylamino)ethyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,5S)-3,4-diacetyloxy-5-[1-[2-(dimethylamino)ethyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methyl acetate (CID 174112503) is [(2R,5S)-3,4-diacetyloxy-5-[1-[2-(dimethylamino)ethyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,5S)-3,4-diacetyloxy-5-[1-[2-(dimethylamino)ethyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,5S)-3,4-diacetyloxy-5-[1-[2-(dimethylamino)ethyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](c2cn(CCN(C)C)c(=O)[nH]c2=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [(2R,5S)-3,4-diacetyloxy-5-[1-[2-(dimethylamino)ethyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methyl acetate?

The InChIKey is ARXXBBIYFKFIQR-XNIRIUNOSA-N. The full InChI is InChI=1S/C19H27N3O9/c1-10(23)28-9-14-16(29-11(2)24)17(30-12(3)25)15(31-14)13-8-22(7-6-21(4)5)19(27)20-18(13)26/h8,14-17H,6-7,9H2,1-5H3,(H,20,26,27)/t14-,15+,16?,17?/m1/s1.

What are the key properties of [(2R,5S)-3,4-diacetyloxy-5-[1-[2-(dimethylamino)ethyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methyl acetate?

[(2R,5S)-3,4-diacetyloxy-5-[1-[2-(dimethylamino)ethyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methyl acetate has a molecular weight of 441.44 g/mol, XLogP of -1.04, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5S)-3,4-diacetyloxy-5-[1-[2-(dimethylamino)ethyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 174112503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).