[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]phosphonic acid

C10H15N2O8P — CID 174389603

About [3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]phosphonic acid

[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]phosphonic acid (PubChem CID 174389603) has the molecular formula C10H15N2O8P and a molecular weight of 322.21 g/mol. Its IUPAC name is [3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]phosphonic acid.

Molecular Properties

• Compound Name: [3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]phosphonic acid
• PubChem CID: 174389603
• Molecular Formula: C10H15N2O8P
• Molecular Weight: 322.21 g/mol
• Exact Mass: 322.06
• IUPAC Name: [3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]phosphonic acid
• SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(P(=O)(O)O)c1=O
• InChI: InChI=1S/C10H15N2O8P/c1-5-3-11(8-2-6(14)7(4-13)20-8)10(16)12(9(5)15)21(17,18)19/h3,6-8,13-14H,2,4H2,1H3,(H2,17,18,19)/t6-,7+,8+/m0/s1
• InChIKey: LTBCRJUKEADNDJ-XLPZGREQSA-N
• XLogP: -2.10
• TPSA: 151.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	322.21
LogP ≤ 5	-2.10
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 [3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]phosphonic acid?

The IUPAC name of [3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]phosphonic acid (CID 174389603) is [3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]phosphonic acid.

What is the SMILES notation for [3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]phosphonic acid?

The canonical SMILES for [3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]phosphonic acid is Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(P(=O)(O)O)c1=O.

What is the InChIKey of [3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]phosphonic acid?

The InChIKey is LTBCRJUKEADNDJ-XLPZGREQSA-N. The full InChI is InChI=1S/C10H15N2O8P/c1-5-3-11(8-2-6(14)7(4-13)20-8)10(16)12(9(5)15)21(17,18)19/h3,6-8,13-14H,2,4H2,1H3,(H2,17,18,19)/t6-,7+,8+/m0/s1.

What are the key properties of [3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]phosphonic acid?

[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]phosphonic acid has a molecular weight of 322.21 g/mol, XLogP of -2.10, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]phosphonic acid is sourced from PubChem (CID 174389603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).