[2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid;[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid

C18H31N5O13P2 — CID 157452946

About [2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid;[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid

[2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid;[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid (PubChem CID 157452946) has the molecular formula C18H31N5O13P2 and a molecular weight of 587.42 g/mol. Its IUPAC name is [2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid;[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid.

Molecular Properties

• Compound Name: [2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid;[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid
• PubChem CID: 157452946
• Molecular Formula: C18H31N5O13P2
• Molecular Weight: 587.42 g/mol
• Exact Mass: 587.14
• IUPAC Name: [2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid;[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid
• SMILES: Nc1ccn(C(CCO)COCP(=O)(O)O)c(=O)n1.O=c1ccn(C(CCO)COCP(=O)(O)O)c(=O)[nH]1
• InChI: InChI=1S/C9H16N3O6P.C9H15N2O7P/c10-8-1-3-12(9(14)11-8)7(2-4-13)5-18-6-19(15,16)17;12-4-2-7(5-18-6-19(15,16)17)11-3-1-8(13)10-9(11)14/h1,3,7,13H,2,4-6H2,(H2,10,11,14)(H2,15,16,17);1,3,7,12H,2,4-6H2,(H,10,13,14)(H2,15,16,17)
• InChIKey: BSZWHUALJJTYJP-UHFFFAOYSA-N
• XLogP: -2.49
• TPSA: 289.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	587.42
LogP ≤ 5	-2.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid;[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid?

The IUPAC name of [2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid;[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid (CID 157452946) is [2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid;[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid.

What is the SMILES notation for [2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid;[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid?

The canonical SMILES for [2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid;[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid is Nc1ccn(C(CCO)COCP(=O)(O)O)c(=O)n1.O=c1ccn(C(CCO)COCP(=O)(O)O)c(=O)[nH]1.

What is the InChIKey of [2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid;[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid?

The InChIKey is BSZWHUALJJTYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N3O6P.C9H15N2O7P/c10-8-1-3-12(9(14)11-8)7(2-4-13)5-18-6-19(15,16)17;12-4-2-7(5-18-6-19(15,16)17)11-3-1-8(13)10-9(11)14/h1,3,7,13H,2,4-6H2,(H2,10,11,14)(H2,15,16,17);1,3,7,12H,2,4-6H2,(H,10,13,14)(H2,15,16,17).

What are the key properties of [2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid;[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid?

[2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid;[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid has a molecular weight of 587.42 g/mol, XLogP of -2.49, 14 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid;[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid is sourced from PubChem (CID 157452946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).