[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (1-deuterio-2-dodecoxyethyl) hydrogen phosphate

C24H42N5O8P — CID 10650509

About [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (1-deuterio-2-dodecoxyethyl) hydrogen phosphate

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (1-deuterio-2-dodecoxyethyl) hydrogen phosphate (PubChem CID 10650509) has the molecular formula C24H42N5O8P and a molecular weight of 560.61 g/mol. Its IUPAC name is [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (1-deuterio-2-dodecoxyethyl) hydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (1-deuterio-2-dodecoxyethyl) hydrogen phosphate
• PubChem CID: 10650509
• Molecular Formula: C24H42N5O8P
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.28
• IUPAC Name: [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (1-deuterio-2-dodecoxyethyl) hydrogen phosphate
• SMILES: [2H]C(COCCCCCCCCCCCC)OP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]
• InChI: InChI=1S/C24H42N5O8P/c1-3-4-5-6-7-8-9-10-11-12-13-34-14-15-35-38(32,33)36-18-21-20(27-28-25)16-22(37-21)29-17-19(2)23(30)26-24(29)31/h17,20-22H,3-16,18H2,1-2H3,(H,32,33)(H,26,30,31)/t20-,21+,22+/m0/s1/i15D/t15?,20-,21+,22+
• InChIKey: JNWARLNVKYXHKS-CLLMTUPKSA-N
• XLogP: 4.88
• TPSA: 177.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (1-deuterio-2-dodecoxyethyl) hydrogen phosphate (CID 10650509) is [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (1-deuterio-2-dodecoxyethyl) hydrogen phosphate.

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

The canonical SMILES for [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (1-deuterio-2-dodecoxyethyl) hydrogen phosphate is [2H]C(COCCCCCCCCCCCC)OP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-].

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

The InChIKey is JNWARLNVKYXHKS-CLLMTUPKSA-N. The full InChI is InChI=1S/C24H42N5O8P/c1-3-4-5-6-7-8-9-10-11-12-13-34-14-15-35-38(32,33)36-18-21-20(27-28-25)16-22(37-21)29-17-19(2)23(30)26-24(29)31/h17,20-22H,3-16,18H2,1-2H3,(H,32,33)(H,26,30,31)/t20-,21+,22+/m0/s1/i15D/t15?,20-,21+,22+.

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

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (1-deuterio-2-dodecoxyethyl) hydrogen phosphate has a molecular weight of 560.61 g/mol, XLogP of 4.88, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (1-deuterio-2-dodecoxyethyl) hydrogen phosphate is sourced from PubChem (CID 10650509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).