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

C20H25N6O8P — CID 101009241

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

methyl (2R)-2-[[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 101009241) has the molecular formula C20H25N6O8P and a molecular weight of 508.43 g/mol. Its IUPAC name is methyl (2R)-2-[[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 101009241
• Molecular Formula: C20H25N6O8P
• Molecular Weight: 508.43 g/mol
• Exact Mass: 508.15
• IUPAC Name: methyl (2R)-2-[[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: COC(=O)[C@@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-])Oc1ccccc1
• InChI: InChI=1S/C20H25N6O8P/c1-12-10-26(20(29)22-18(12)27)17-9-15(23-25-21)16(33-17)11-32-35(30,24-13(2)19(28)31-3)34-14-7-5-4-6-8-14/h4-8,10,13,15-17H,9,11H2,1-3H3,(H,24,30)(H,22,27,29)/t13-,15?,16-,17-,35?/m1/s1
• InChIKey: CNUMCGXPKWOQFJ-LSDXMSHTSA-N
• XLogP: 2.17
• TPSA: 186.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.43
LogP ≤ 5	2.17
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': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (2R)-2-[[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 101009241) is methyl (2R)-2-[[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for methyl (2R)-2-[[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is COC(=O)[C@@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-])Oc1ccccc1.

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

The InChIKey is CNUMCGXPKWOQFJ-LSDXMSHTSA-N. The full InChI is InChI=1S/C20H25N6O8P/c1-12-10-26(20(29)22-18(12)27)17-9-15(23-25-21)16(33-17)11-32-35(30,24-13(2)19(28)31-3)34-14-7-5-4-6-8-14/h4-8,10,13,15-17H,9,11H2,1-3H3,(H,24,30)(H,22,27,29)/t13-,15?,16-,17-,35?/m1/s1.

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

methyl (2R)-2-[[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 508.43 g/mol, XLogP of 2.17, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 101009241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).