[2-[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-1-phosphonoethyl]-trihydroxyphosphanium

C10H15N2O12P2+ — CID 91092008

About [2-[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-1-phosphonoethyl]-trihydroxyphosphanium

[2-[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-1-phosphonoethyl]-trihydroxyphosphanium (PubChem CID 91092008) has the molecular formula C10H15N2O12P2+ and a molecular weight of 417.18 g/mol. Its IUPAC name is [2-[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-1-phosphonoethyl]-trihydroxyphosphanium.

Molecular Properties

• Compound Name: [2-[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-1-phosphonoethyl]-trihydroxyphosphanium
• PubChem CID: 91092008
• Molecular Formula: C10H15N2O12P2+
• Molecular Weight: 417.18 g/mol
• Exact Mass: 417.01
• IUPAC Name: [2-[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-1-phosphonoethyl]-trihydroxyphosphanium
• SMILES: O=C(C(P(=O)(O)O)[P+](O)(O)O)[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)C(O)C1O
• InChI: InChI=1S/C10H14N2O12P2/c13-3-1-2-12(10(17)11-3)8-5(15)4(14)7(24-8)6(16)9(25(18,19)20)26(21,22)23/h1-2,4-5,7-9,14-15,18-20H,(H2-,11,13,17,21,22,23)/p+1/t4?,5?,7-,8+,9?/m1/s1
• InChIKey: KBUVTWXZLQDUGV-AJSXINAISA-O
• XLogP: -4.03
• TPSA: 239.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	417.18
LogP ≤ 5	-4.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-1-phosphonoethyl]-trihydroxyphosphanium?

The IUPAC name of [2-[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-1-phosphonoethyl]-trihydroxyphosphanium (CID 91092008) is [2-[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-1-phosphonoethyl]-trihydroxyphosphanium.

What is the SMILES notation for [2-[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-1-phosphonoethyl]-trihydroxyphosphanium?

The canonical SMILES for [2-[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-1-phosphonoethyl]-trihydroxyphosphanium is O=C(C(P(=O)(O)O)[P+](O)(O)O)[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)C(O)C1O.

What is the InChIKey of [2-[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-1-phosphonoethyl]-trihydroxyphosphanium?

The InChIKey is KBUVTWXZLQDUGV-AJSXINAISA-O. The full InChI is InChI=1S/C10H14N2O12P2/c13-3-1-2-12(10(17)11-3)8-5(15)4(14)7(24-8)6(16)9(25(18,19)20)26(21,22)23/h1-2,4-5,7-9,14-15,18-20H,(H2-,11,13,17,21,22,23)/p+1/t4?,5?,7-,8+,9?/m1/s1.

What are the key properties of [2-[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-1-phosphonoethyl]-trihydroxyphosphanium?

[2-[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-1-phosphonoethyl]-trihydroxyphosphanium has a molecular weight of 417.18 g/mol, XLogP of -4.03, 5 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-1-phosphonoethyl]-trihydroxyphosphanium is sourced from PubChem (CID 91092008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).