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

C9H14N3O8P — CID 175676555

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

[[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]phosphonic acid (PubChem CID 175676555) has the molecular formula C9H14N3O8P and a molecular weight of 323.20 g/mol. Its IUPAC name is [[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]phosphonic acid.

Molecular Properties

• Compound Name: [[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]phosphonic acid
• PubChem CID: 175676555
• Molecular Formula: C9H14N3O8P
• Molecular Weight: 323.20 g/mol
• Exact Mass: 323.05
• IUPAC Name: [[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]phosphonic acid
• SMILES: O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2NP(=O)(O)O)c(=O)[nH]1
• InChI: InChI=1S/C9H14N3O8P/c13-3-4-7(15)6(11-21(17,18)19)8(20-4)12-2-1-5(14)10-9(12)16/h1-2,4,6-8,13,15H,3H2,(H,10,14,16)(H3,11,17,18,19)/t4-,6-,7-,8-/m1/s1
• InChIKey: FVSOBTHLPREHBH-XVFCMESISA-N
• XLogP: -3.16
• TPSA: 174.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	323.20
LogP ≤ 5	-3.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]phosphonic acid (CID 175676555) is [[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]phosphonic acid.

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

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

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

The InChIKey is FVSOBTHLPREHBH-XVFCMESISA-N. The full InChI is InChI=1S/C9H14N3O8P/c13-3-4-7(15)6(11-21(17,18)19)8(20-4)12-2-1-5(14)10-9(12)16/h1-2,4,6-8,13,15H,3H2,(H,10,14,16)(H3,11,17,18,19)/t4-,6-,7-,8-/m1/s1.

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

[[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]phosphonic acid has a molecular weight of 323.20 g/mol, XLogP of -3.16, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]phosphonic acid is sourced from PubChem (CID 175676555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).