2-[[(5R)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2lambda5-dioxaphosphinan-2-yl]oxy]ethyl 2-amino-3-methylbutanoate

C15H25N4O7P — CID 16659103

About 2-[[(5R)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2lambda5-dioxaphosphinan-2-yl]oxy]ethyl 2-amino-3-methylbutanoate

2-[[(5R)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2lambda5-dioxaphosphinan-2-yl]oxy]ethyl 2-amino-3-methylbutanoate (PubChem CID 16659103) has the molecular formula C15H25N4O7P and a molecular weight of 404.36 g/mol. Its IUPAC name is 2-[[(5R)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2lambda5-dioxaphosphinan-2-yl]oxy]ethyl 2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: 2-[[(5R)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2lambda5-dioxaphosphinan-2-yl]oxy]ethyl 2-amino-3-methylbutanoate
• PubChem CID: 16659103
• Molecular Formula: C15H25N4O7P
• Molecular Weight: 404.36 g/mol
• Exact Mass: 404.15
• IUPAC Name: 2-[[(5R)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2lambda5-dioxaphosphinan-2-yl]oxy]ethyl 2-amino-3-methylbutanoate
• SMILES: CC(C)C(N)C(=O)OCCOP1(=O)CO[C@H](Cn2ccc(N)nc2=O)CO1
• InChI: InChI=1S/C15H25N4O7P/c1-10(2)13(17)14(20)23-5-6-25-27(22)9-24-11(8-26-27)7-19-4-3-12(16)18-15(19)21/h3-4,10-11,13H,5-9,17H2,1-2H3,(H2,16,18,21)/t11-,13?,27?/m1/s1
• InChIKey: WMHNZYAKGGDPBG-YGRFLLFGSA-N
• XLogP: -0.07
• TPSA: 157.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.36
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(5R)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2lambda5-dioxaphosphinan-2-yl]oxy]ethyl 2-amino-3-methylbutanoate?

The IUPAC name of 2-[[(5R)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2lambda5-dioxaphosphinan-2-yl]oxy]ethyl 2-amino-3-methylbutanoate (CID 16659103) is 2-[[(5R)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2lambda5-dioxaphosphinan-2-yl]oxy]ethyl 2-amino-3-methylbutanoate.

What is the SMILES notation for 2-[[(5R)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2lambda5-dioxaphosphinan-2-yl]oxy]ethyl 2-amino-3-methylbutanoate?

The canonical SMILES for 2-[[(5R)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2lambda5-dioxaphosphinan-2-yl]oxy]ethyl 2-amino-3-methylbutanoate is CC(C)C(N)C(=O)OCCOP1(=O)CO[C@H](Cn2ccc(N)nc2=O)CO1.

What is the InChIKey of 2-[[(5R)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2lambda5-dioxaphosphinan-2-yl]oxy]ethyl 2-amino-3-methylbutanoate?

The InChIKey is WMHNZYAKGGDPBG-YGRFLLFGSA-N. The full InChI is InChI=1S/C15H25N4O7P/c1-10(2)13(17)14(20)23-5-6-25-27(22)9-24-11(8-26-27)7-19-4-3-12(16)18-15(19)21/h3-4,10-11,13H,5-9,17H2,1-2H3,(H2,16,18,21)/t11-,13?,27?/m1/s1.

What are the key properties of 2-[[(5R)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2lambda5-dioxaphosphinan-2-yl]oxy]ethyl 2-amino-3-methylbutanoate?

2-[[(5R)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2lambda5-dioxaphosphinan-2-yl]oxy]ethyl 2-amino-3-methylbutanoate has a molecular weight of 404.36 g/mol, XLogP of -0.07, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5R)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2lambda5-dioxaphosphinan-2-yl]oxy]ethyl 2-amino-3-methylbutanoate is sourced from PubChem (CID 16659103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).