[5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C9H14N3O8P — CID 171109470

About [5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

[5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 171109470) has the molecular formula C9H14N3O8P and a molecular weight of 323.20 g/mol. Its IUPAC name is [5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 171109470
• Molecular Formula: C9H14N3O8P
• Molecular Weight: 323.20 g/mol
• Exact Mass: 323.05
• IUPAC Name: [5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: Nc1cc[n+](C2OC(COP(=O)([O-])O)C(O)C2O)c(=O)[nH]1
• InChI: InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H4,10,11,15,16,17,18)
• InChIKey: ULTJSGLMABORQB-UHFFFAOYSA-N
• XLogP: -3.66
• TPSA: 182.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.20
LogP ≤ 5	-3.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 171109470) is [5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is Nc1cc[n+](C2OC(COP(=O)([O-])O)C(O)C2O)c(=O)[nH]1.

What is the InChIKey of [5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is ULTJSGLMABORQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H4,10,11,15,16,17,18).

What are the key properties of [5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

[5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 323.20 g/mol, XLogP of -3.66, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 171109470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).