methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]acetate

C15H20Cl3N6O8P — CID 3011018

About methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]acetate

methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]acetate (PubChem CID 3011018) has the molecular formula C15H20Cl3N6O8P and a molecular weight of 549.69 g/mol. Its IUPAC name is methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]acetate
• PubChem CID: 3011018
• Molecular Formula: C15H20Cl3N6O8P
• Molecular Weight: 549.69 g/mol
• Exact Mass: 548.01
• IUPAC Name: methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]acetate
• SMILES: COC(=O)CNP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C15H20Cl3N6O8P/c1-8-5-24(14(27)21-13(8)26)11-3-9(22-23-19)10(32-11)6-30-33(28,20-4-12(25)29-2)31-7-15(16,17)18/h5,9-11H,3-4,6-7H2,1-2H3,(H,20,28)(H,21,26,27)/t9-,10+,11+,33?/m0/s1
• InChIKey: HRBVZRDHWDFMSF-SIACWOMSSA-N
• XLogP: 2.09
• TPSA: 186.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.69
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]acetate?

The IUPAC name of methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]acetate (CID 3011018) is methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]acetate.

What is the SMILES notation for methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]acetate?

The canonical SMILES for methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]acetate is COC(=O)CNP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])OCC(Cl)(Cl)Cl.

What is the InChIKey of methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]acetate?

The InChIKey is HRBVZRDHWDFMSF-SIACWOMSSA-N. The full InChI is InChI=1S/C15H20Cl3N6O8P/c1-8-5-24(14(27)21-13(8)26)11-3-9(22-23-19)10(32-11)6-30-33(28,20-4-12(25)29-2)31-7-15(16,17)18/h5,9-11H,3-4,6-7H2,1-2H3,(H,20,28)(H,21,26,27)/t9-,10+,11+,33?/m0/s1.

What are the key properties of methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]acetate?

methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]acetate has a molecular weight of 549.69 g/mol, XLogP of 2.09, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]acetate is sourced from PubChem (CID 3011018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).