[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-azidobutanoate

C14H19N5O6 — CID 101494775

About [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-azidobutanoate

[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-azidobutanoate (PubChem CID 101494775) has the molecular formula C14H19N5O6 and a molecular weight of 353.34 g/mol. Its IUPAC name is [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-azidobutanoate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-azidobutanoate
• PubChem CID: 101494775
• Molecular Formula: C14H19N5O6
• Molecular Weight: 353.34 g/mol
• Exact Mass: 353.13
• IUPAC Name: [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-azidobutanoate
• SMILES: Cc1cn([C@H]2C[C@H](OC(=O)CCCN=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C14H19N5O6/c1-8-6-19(14(23)17-13(8)22)11-5-9(10(7-20)24-11)25-12(21)3-2-4-16-18-15/h6,9-11,20H,2-5,7H2,1H3,(H,17,22,23)/t9-,10+,11+/m0/s1
• InChIKey: YEYFWVMZBGOAIF-HBNTYKKESA-N
• XLogP: 0.13
• TPSA: 159.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.34
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-azidobutanoate?

The IUPAC name of [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-azidobutanoate (CID 101494775) is [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-azidobutanoate.

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

The canonical SMILES for [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-azidobutanoate is Cc1cn([C@H]2C[C@H](OC(=O)CCCN=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O.

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

The InChIKey is YEYFWVMZBGOAIF-HBNTYKKESA-N. The full InChI is InChI=1S/C14H19N5O6/c1-8-6-19(14(23)17-13(8)22)11-5-9(10(7-20)24-11)25-12(21)3-2-4-16-18-15/h6,9-11,20H,2-5,7H2,1H3,(H,17,22,23)/t9-,10+,11+/m0/s1.

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

[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-azidobutanoate has a molecular weight of 353.34 g/mol, XLogP of 0.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-azidobutanoate is sourced from PubChem (CID 101494775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).