[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]phosphonic acid

C9H13N2O9P — CID 138471013

About [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]phosphonic acid

[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]phosphonic acid (PubChem CID 138471013) has the molecular formula C9H13N2O9P and a molecular weight of 324.18 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]phosphonic acid.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]phosphonic acid
• PubChem CID: 138471013
• Molecular Formula: C9H13N2O9P
• Molecular Weight: 324.18 g/mol
• Exact Mass: 324.04
• IUPAC Name: [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]phosphonic acid
• SMILES: O=c1ccn([C@@H]2O[C@H](CO)[C@](O)(P(=O)(O)O)[C@@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C9H13N2O9P/c12-3-4-9(16,21(17,18)19)6(14)7(20-4)11-2-1-5(13)10-8(11)15/h1-2,4,6-7,12,14,16H,3H2,(H,10,13,15)(H2,17,18,19)/t4-,6-,7-,9+/m1/s1
• InChIKey: OPNAGMXIBIDLRP-HCWSKCQFSA-N
• XLogP: -3.35
• TPSA: 182.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	324.18
LogP ≤ 5	-3.35
H-Bond Donors ≤ 5	6
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 [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]phosphonic acid?

The IUPAC name of [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]phosphonic acid (CID 138471013) is [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]phosphonic acid.

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

The canonical SMILES for [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]phosphonic acid is O=c1ccn([C@@H]2O[C@H](CO)[C@](O)(P(=O)(O)O)[C@@H]2O)c(=O)[nH]1.

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

The InChIKey is OPNAGMXIBIDLRP-HCWSKCQFSA-N. The full InChI is InChI=1S/C9H13N2O9P/c12-3-4-9(16,21(17,18)19)6(14)7(20-4)11-2-1-5(13)10-8(11)15/h1-2,4,6-7,12,14,16H,3H2,(H,10,13,15)(H2,17,18,19)/t4-,6-,7-,9+/m1/s1.

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

[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]phosphonic acid has a molecular weight of 324.18 g/mol, XLogP of -3.35, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]phosphonic acid is sourced from PubChem (CID 138471013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).