methyl 2-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate

C22H27BrN3O9P — CID 58664018

About methyl 2-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate

methyl 2-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate (PubChem CID 58664018) has the molecular formula C22H27BrN3O9P and a molecular weight of 588.35 g/mol. Its IUPAC name is methyl 2-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
• PubChem CID: 58664018
• Molecular Formula: C22H27BrN3O9P
• Molecular Weight: 588.35 g/mol
• Exact Mass: 587.07
• IUPAC Name: methyl 2-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
• SMILES: COC(=O)C(C)(C)NP(=O)(OC[C@H]1O[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)CC1O)Oc1ccccc1
• InChI: InChI=1S/C22H27BrN3O9P/c1-22(2,20(29)32-3)25-36(31,35-15-7-5-4-6-8-15)33-13-17-16(27)11-18(34-17)26-12-14(9-10-23)19(28)24-21(26)30/h4-10,12,16-18,27H,11,13H2,1-3H3,(H,25,31)(H,24,28,30)/b10-9+/t16?,17-,18-,36?/m1/s1
• InChIKey: KTGQXQNIRCSGGS-MOLDONJDSA-N
• XLogP: 2.30
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.35
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?

The IUPAC name of methyl 2-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate (CID 58664018) is methyl 2-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate.

What is the SMILES notation for methyl 2-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?

The canonical SMILES for methyl 2-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate is COC(=O)C(C)(C)NP(=O)(OC[C@H]1O[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)CC1O)Oc1ccccc1.

What is the InChIKey of methyl 2-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?

The InChIKey is KTGQXQNIRCSGGS-MOLDONJDSA-N. The full InChI is InChI=1S/C22H27BrN3O9P/c1-22(2,20(29)32-3)25-36(31,35-15-7-5-4-6-8-15)33-13-17-16(27)11-18(34-17)26-12-14(9-10-23)19(28)24-21(26)30/h4-10,12,16-18,27H,11,13H2,1-3H3,(H,25,31)(H,24,28,30)/b10-9+/t16?,17-,18-,36?/m1/s1.

What are the key properties of methyl 2-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?

methyl 2-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate has a molecular weight of 588.35 g/mol, XLogP of 2.30, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 58664018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).