[(E)-2-[(2R,3S,5R)-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]ethenyl]phosphonic acid

C17H26N3O9P — CID 167351540

About [(E)-2-[(2R,3S,5R)-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]ethenyl]phosphonic acid

[(E)-2-[(2R,3S,5R)-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]ethenyl]phosphonic acid (PubChem CID 167351540) has the molecular formula C17H26N3O9P and a molecular weight of 447.38 g/mol. Its IUPAC name is [(E)-2-[(2R,3S,5R)-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]ethenyl]phosphonic acid.

Molecular Properties

• Compound Name: [(E)-2-[(2R,3S,5R)-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]ethenyl]phosphonic acid
• PubChem CID: 167351540
• Molecular Formula: C17H26N3O9P
• Molecular Weight: 447.38 g/mol
• Exact Mass: 447.14
• IUPAC Name: [(E)-2-[(2R,3S,5R)-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]ethenyl]phosphonic acid
• SMILES: CNC(=O)COC1[C@@H](OC(C)C)[C@@H](/C=C/P(=O)(O)O)O[C@H]1n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H26N3O9P/c1-9(2)28-13-11(5-6-30(24,25)26)29-16(14(13)27-8-12(21)18-4)20-7-10(3)15(22)19-17(20)23/h5-7,9,11,13-14,16H,8H2,1-4H3,(H,18,21)(H,19,22,23)(H2,24,25,26)/b6-5+/t11-,13+,14?,16-/m1/s1
• InChIKey: QYRMMHRBYXGVTN-ADNQPHKGSA-N
• XLogP: -0.64
• TPSA: 169.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.38
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(2R,3S,5R)-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]ethenyl]phosphonic acid?

The IUPAC name of [(E)-2-[(2R,3S,5R)-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]ethenyl]phosphonic acid (CID 167351540) is [(E)-2-[(2R,3S,5R)-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]ethenyl]phosphonic acid.

What is the SMILES notation for [(E)-2-[(2R,3S,5R)-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]ethenyl]phosphonic acid?

The canonical SMILES for [(E)-2-[(2R,3S,5R)-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]ethenyl]phosphonic acid is CNC(=O)COC1[C@@H](OC(C)C)[C@@H](/C=C/P(=O)(O)O)O[C@H]1n1cc(C)c(=O)[nH]c1=O.

What is the InChIKey of [(E)-2-[(2R,3S,5R)-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]ethenyl]phosphonic acid?

The InChIKey is QYRMMHRBYXGVTN-ADNQPHKGSA-N. The full InChI is InChI=1S/C17H26N3O9P/c1-9(2)28-13-11(5-6-30(24,25)26)29-16(14(13)27-8-12(21)18-4)20-7-10(3)15(22)19-17(20)23/h5-7,9,11,13-14,16H,8H2,1-4H3,(H,18,21)(H,19,22,23)(H2,24,25,26)/b6-5+/t11-,13+,14?,16-/m1/s1.

What are the key properties of [(E)-2-[(2R,3S,5R)-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]ethenyl]phosphonic acid?

[(E)-2-[(2R,3S,5R)-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]ethenyl]phosphonic acid has a molecular weight of 447.38 g/mol, XLogP of -0.64, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-2-[(2R,3S,5R)-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]ethenyl]phosphonic acid is sourced from PubChem (CID 167351540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).