[[(2R,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-5-formyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C₁₀H₁₅N₂O₁₅P₃ — CID 175851858

About [[(2R,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-5-formyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-5-formyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 175851858) has the molecular formula C₁₀H₁₅N₂O₁₅P₃ and a molecular weight of 496.15 g/mol. Its IUPAC name is [[(2R,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-5-formyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-5-formyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 175851858
• Molecular Formula: C₁₀H₁₅N₂O₁₅P₃
• Molecular Weight: 496.15 g/mol
• Exact Mass: 495.97
• IUPAC Name: [[(2R,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-5-formyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: O=C[C@]1(n2ccc(=O)[nH]c2=O)C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
• InChI: InChI=1S/C10H15N2O15P3/c13-5-10(12-2-1-8(15)11-9(12)16)3-6(14)7(25-10)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-2,5-7,14H,3-4H2,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t6-,7+,10-/m0/s1
• InChIKey: QFWSWMATRSSRRQ-PJKMHFRUSA-N
• XLogP: -2.12
• TPSA: 261.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	496.15
LogP ≤ 5	-2.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-5-formyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-5-formyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 175851858) is [[(2R,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-5-formyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-5-formyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-5-formyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=C[C@]1(n2ccc(=O)[nH]c2=O)C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.

What is the InChIKey of [[(2R,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-5-formyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is QFWSWMATRSSRRQ-PJKMHFRUSA-N. The full InChI is InChI=1S/C10H15N2O15P3/c13-5-10(12-2-1-8(15)11-9(12)16)3-6(14)7(25-10)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-2,5-7,14H,3-4H2,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t6-,7+,10-/m0/s1.

What are the key properties of [[(2R,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-5-formyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-5-formyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 496.15 g/mol, XLogP of -2.12, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-5-formyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 175851858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175851858 — identifiers, structure, computed properties (public domain)

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