Fursultiamine

C₁₇H₂₆N₄O₃S₂ — CID 3002119

About Fursultiamine

Fursultiamine (PubChem CID 3002119) has the molecular formula C₁₇H₂₆N₄O₃S₂ and a molecular weight of 398.55 g/mol. Its IUPAC name is N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-5-hydroxy-3-(oxolan-2-ylmethyldisulfanyl)pent-2-en-2-yl]formamide.

Molecular Properties

• Compound Name: Fursultiamine
• PubChem CID: 3002119
• Molecular Formula: C₁₇H₂₆N₄O₃S₂
• Molecular Weight: 398.55 g/mol
• Exact Mass: 398.14
• IUPAC Name: N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-5-hydroxy-3-(oxolan-2-ylmethyldisulfanyl)pent-2-en-2-yl]formamide
• SMILES: C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N
• InChI: InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+
• InChIKey: JTLXCMOFVBXEKD-FOWTUZBSSA-N
• XLogP: 2.50
• TPSA: 101.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.55
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Fursultiamine?

The IUPAC name of Fursultiamine (CID 3002119) is N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-5-hydroxy-3-(oxolan-2-ylmethyldisulfanyl)pent-2-en-2-yl]formamide.

What is the SMILES notation for Fursultiamine?

The canonical SMILES for Fursultiamine is C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N.

What is the InChIKey of Fursultiamine?

The InChIKey is JTLXCMOFVBXEKD-FOWTUZBSSA-N. The full InChI is InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+.

What are the key properties of Fursultiamine?

Fursultiamine has a molecular weight of 398.55 g/mol, XLogP of 2.50, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Fursultiamine is sourced from PubChem (CID 3002119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3002119 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1259 — approved-drug record (CC BY-SA 4.0)

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