[(2S,4R,5R)-4-acetyloxy-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate

C20H21N5O7 — CID 155054014

About [(2S,4R,5R)-4-acetyloxy-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate

[(2S,4R,5R)-4-acetyloxy-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 155054014) has the molecular formula C20H21N5O7 and a molecular weight of 443.42 g/mol. Its IUPAC name is [(2S,4R,5R)-4-acetyloxy-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

• Compound Name: [(2S,4R,5R)-4-acetyloxy-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate
• PubChem CID: 155054014
• Molecular Formula: C20H21N5O7
• Molecular Weight: 443.42 g/mol
• Exact Mass: 443.14
• IUPAC Name: [(2S,4R,5R)-4-acetyloxy-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate
• SMILES: CC(=O)O[C@@H]1C(N=[N+]=[N-])[C@@H](COC(=O)c2ccc(C)cc2)O[C@H]1n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C20H21N5O7/c1-10-4-6-13(7-5-10)19(28)30-9-14-15(23-24-21)16(31-12(3)26)18(32-14)25-8-11(2)17(27)22-20(25)29/h4-8,14-16,18H,9H2,1-3H3,(H,22,27,29)/t14-,15?,16-,18-/m1/s1
• InChIKey: MXBYYMOSCKIJPK-ZXWBDNALSA-N
• XLogP: 1.52
• TPSA: 165.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.42
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-4-acetyloxy-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate?

The IUPAC name of [(2S,4R,5R)-4-acetyloxy-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate (CID 155054014) is [(2S,4R,5R)-4-acetyloxy-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate.

What is the SMILES notation for [(2S,4R,5R)-4-acetyloxy-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate?

The canonical SMILES for [(2S,4R,5R)-4-acetyloxy-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate is CC(=O)O[C@@H]1C(N=[N+]=[N-])[C@@H](COC(=O)c2ccc(C)cc2)O[C@H]1n1cc(C)c(=O)[nH]c1=O.

What is the InChIKey of [(2S,4R,5R)-4-acetyloxy-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate?

The InChIKey is MXBYYMOSCKIJPK-ZXWBDNALSA-N. The full InChI is InChI=1S/C20H21N5O7/c1-10-4-6-13(7-5-10)19(28)30-9-14-15(23-24-21)16(31-12(3)26)18(32-14)25-8-11(2)17(27)22-20(25)29/h4-8,14-16,18H,9H2,1-3H3,(H,22,27,29)/t14-,15?,16-,18-/m1/s1.

What are the key properties of [(2S,4R,5R)-4-acetyloxy-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate?

[(2S,4R,5R)-4-acetyloxy-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 443.42 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,5R)-4-acetyloxy-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 155054014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).