[hydroxy-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate;pyrimidine

C₉H₁₇N₂O₁₃P₃ — CID 88642547

About [hydroxy-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate;pyrimidine

[hydroxy-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate;pyrimidine (PubChem CID 88642547) has the molecular formula C₉H₁₇N₂O₁₃P₃ and a molecular weight of 454.16 g/mol. Its IUPAC name is [hydroxy-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate;pyrimidine.

Molecular Properties

• Compound Name: [hydroxy-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate;pyrimidine
• PubChem CID: 88642547
• Molecular Formula: C₉H₁₇N₂O₁₃P₃
• Molecular Weight: 454.16 g/mol
• Exact Mass: 453.99
• IUPAC Name: [hydroxy-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate;pyrimidine
• SMILES: O=P(O)(O)OP(=O)(O)OP(=O)(O)OC1C[C@H](O)[C@@H](CO)O1.c1cncnc1
• InChI: InChI=1S/C5H13O13P3.C4H4N2/c6-2-4-3(7)1-5(15-4)16-20(11,12)18-21(13,14)17-19(8,9)10;1-2-5-4-6-3-1/h3-7H,1-2H2,(H,11,12)(H,13,14)(H2,8,9,10);1-4H/t3-,4+,5?;/m0./s1
• InChIKey: WEXXDUUZKQLPPP-BWHBOLLTSA-N
• XLogP: -0.73
• TPSA: 235.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	454.16
LogP ≤ 5	-0.73
H-Bond Donors ≤ 5	6
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 [hydroxy-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate;pyrimidine?

The IUPAC name of [hydroxy-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate;pyrimidine (CID 88642547) is [hydroxy-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate;pyrimidine.

What is the SMILES notation for [hydroxy-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate;pyrimidine?

The canonical SMILES for [hydroxy-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate;pyrimidine is O=P(O)(O)OP(=O)(O)OP(=O)(O)OC1C[C@H](O)[C@@H](CO)O1.c1cncnc1.

What is the InChIKey of [hydroxy-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate;pyrimidine?

The InChIKey is WEXXDUUZKQLPPP-BWHBOLLTSA-N. The full InChI is InChI=1S/C5H13O13P3.C4H4N2/c6-2-4-3(7)1-5(15-4)16-20(11,12)18-21(13,14)17-19(8,9)10;1-2-5-4-6-3-1/h3-7H,1-2H2,(H,11,12)(H,13,14)(H2,8,9,10);1-4H/t3-,4+,5?;/m0./s1.

What are the key properties of [hydroxy-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate;pyrimidine?

[hydroxy-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate;pyrimidine has a molecular weight of 454.16 g/mol, XLogP of -0.73, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [hydroxy-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate;pyrimidine is sourced from PubChem (CID 88642547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 88642547 — identifiers, structure, computed properties (public domain)

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