Fosteabine

C₂₇H₅₀N₃O₈P — CID 6918130

About Fosteabine

Fosteabine (PubChem CID 6918130) has the molecular formula C₂₇H₅₀N₃O₈P and a molecular weight of 575.68 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl octadecyl hydrogen phosphate.

Molecular Properties

• Compound Name: Fosteabine
• PubChem CID: 6918130
• Molecular Formula: C₂₇H₅₀N₃O₈P
• Molecular Weight: 575.68 g/mol
• Exact Mass: 575.33
• IUPAC Name: [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl octadecyl hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C27H50N3O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-36-39(34,35)37-21-22-24(31)25(32)26(38-22)30-19-18-23(28)29-27(30)33/h18-19,22,24-26,31-32H,2-17,20-21H2,1H3,(H,34,35)(H2,28,29,33)/t22-,24-,25+,26-/m1/s1
• InChIKey: YJTVZHOYBAOUTO-URBBEOKESA-N
• XLogP: 4.84
• TPSA: 166.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.68
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Fosteabine?

The IUPAC name of Fosteabine (CID 6918130) is [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl octadecyl hydrogen phosphate.

What is the SMILES notation for Fosteabine?

The canonical SMILES for Fosteabine is CCCCCCCCCCCCCCCCCCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O.

What is the InChIKey of Fosteabine?

The InChIKey is YJTVZHOYBAOUTO-URBBEOKESA-N. The full InChI is InChI=1S/C27H50N3O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-36-39(34,35)37-21-22-24(31)25(32)26(38-22)30-19-18-23(28)29-27(30)33/h18-19,22,24-26,31-32H,2-17,20-21H2,1H3,(H,34,35)(H2,28,29,33)/t22-,24-,25+,26-/m1/s1.

What are the key properties of Fosteabine?

Fosteabine has a molecular weight of 575.68 g/mol, XLogP of 4.84, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Fosteabine is sourced from PubChem (CID 6918130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6918130 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 771 — approved-drug record (CC BY-SA 4.0)

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