[5-(3-carbamimidoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-[fluoro(phosphanyl)phosphanyl]but-2-enyl methyl phosphate

C13H23FN5O7P3 — CID 72638430

About [5-(3-carbamimidoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-[fluoro(phosphanyl)phosphanyl]but-2-enyl methyl phosphate

[5-(3-carbamimidoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-[fluoro(phosphanyl)phosphanyl]but-2-enyl methyl phosphate (PubChem CID 72638430) has the molecular formula C13H23FN5O7P3 and a molecular weight of 473.28 g/mol. Its IUPAC name is [5-(3-carbamimidoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-[fluoro(phosphanyl)phosphanyl]but-2-enyl methyl phosphate.

Molecular Properties

• Compound Name: [5-(3-carbamimidoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-[fluoro(phosphanyl)phosphanyl]but-2-enyl methyl phosphate
• PubChem CID: 72638430
• Molecular Formula: C13H23FN5O7P3
• Molecular Weight: 473.28 g/mol
• Exact Mass: 473.08
• IUPAC Name: [5-(3-carbamimidoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-[fluoro(phosphanyl)phosphanyl]but-2-enyl methyl phosphate
• SMILES: [H]/N=C(\N)c1ncn(C2OC(COP(=O)(OC)OCC=C(C)P(F)P)C(O)C2O)n1
• InChI: InChI=1S/C13H23FN5O7P3/c1-7(28(14)27)3-4-24-29(22,23-2)25-5-8-9(20)10(21)13(26-8)19-6-17-12(18-19)11(15)16/h3,6,8-10,13,20-21H,4-5,27H2,1-2H3,(H3,15,16)
• InChIKey: LTBOIIZQWYPMHT-UHFFFAOYSA-N
• XLogP: 1.03
• TPSA: 175.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.28
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(3-carbamimidoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-[fluoro(phosphanyl)phosphanyl]but-2-enyl methyl phosphate?

The IUPAC name of [5-(3-carbamimidoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-[fluoro(phosphanyl)phosphanyl]but-2-enyl methyl phosphate (CID 72638430) is [5-(3-carbamimidoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-[fluoro(phosphanyl)phosphanyl]but-2-enyl methyl phosphate.

What is the SMILES notation for [5-(3-carbamimidoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-[fluoro(phosphanyl)phosphanyl]but-2-enyl methyl phosphate?

The canonical SMILES for [5-(3-carbamimidoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-[fluoro(phosphanyl)phosphanyl]but-2-enyl methyl phosphate is [H]/N=C(\N)c1ncn(C2OC(COP(=O)(OC)OCC=C(C)P(F)P)C(O)C2O)n1.

What is the InChIKey of [5-(3-carbamimidoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-[fluoro(phosphanyl)phosphanyl]but-2-enyl methyl phosphate?

The InChIKey is LTBOIIZQWYPMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23FN5O7P3/c1-7(28(14)27)3-4-24-29(22,23-2)25-5-8-9(20)10(21)13(26-8)19-6-17-12(18-19)11(15)16/h3,6,8-10,13,20-21H,4-5,27H2,1-2H3,(H3,15,16).

What are the key properties of [5-(3-carbamimidoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-[fluoro(phosphanyl)phosphanyl]but-2-enyl methyl phosphate?

[5-(3-carbamimidoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-[fluoro(phosphanyl)phosphanyl]but-2-enyl methyl phosphate has a molecular weight of 473.28 g/mol, XLogP of 1.03, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(3-carbamimidoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-[fluoro(phosphanyl)phosphanyl]but-2-enyl methyl phosphate is sourced from PubChem (CID 72638430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).