[5-[6-[4-[2-amino-9-[3-fluoro-5-(hydroxymethyl)-4-[hydroxy(methylidene)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]oxybut-2-enylamino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium

C25H30F2N10O9P2S+2 — CID 163843565

About [5-[6-[4-[2-amino-9-[3-fluoro-5-(hydroxymethyl)-4-[hydroxy(methylidene)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]oxybut-2-enylamino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium

[5-[6-[4-[2-amino-9-[3-fluoro-5-(hydroxymethyl)-4-[hydroxy(methylidene)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]oxybut-2-enylamino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium (PubChem CID 163843565) has the molecular formula C25H30F2N10O9P2S+2 and a molecular weight of 746.59 g/mol. Its IUPAC name is [5-[6-[4-[2-amino-9-[3-fluoro-5-(hydroxymethyl)-4-[hydroxy(methylidene)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]oxybut-2-enylamino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium.

Molecular Properties

• Compound Name: [5-[6-[4-[2-amino-9-[3-fluoro-5-(hydroxymethyl)-4-[hydroxy(methylidene)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]oxybut-2-enylamino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium
• PubChem CID: 163843565
• Molecular Formula: C25H30F2N10O9P2S+2
• Molecular Weight: 746.59 g/mol
• Exact Mass: 746.14
• IUPAC Name: [5-[6-[4-[2-amino-9-[3-fluoro-5-(hydroxymethyl)-4-[hydroxy(methylidene)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]oxybut-2-enylamino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium
• SMILES: C=[P+](O)OC1C(CO)OC(n2cnc3c(OCC=CCNc4ncnc5c4ncn5C4OC(CO)C(O[P+](=O)S)C4F)nc(N)nc32)C1F
• InChI: InChI=1S/C25H29F2N10O9P2S/c1-47(40)45-17-11(6-38)43-24(13(17)26)37-10-33-16-21(37)34-25(28)35-22(16)42-5-3-2-4-29-19-15-20(31-8-30-19)36(9-32-15)23-14(27)18(46-48(41)49)12(7-39)44-23/h2-3,8-14,17-18,23-24,38-39H,1,4-7H2,(H4-,28,29,30,31,34,35,40,41,49)/q+1/p+1
• InChIKey: XRPGRZFWZPWLLC-UHFFFAOYSA-O
• XLogP: 1.14
• TPSA: 249.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.59
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[6-[4-[2-amino-9-[3-fluoro-5-(hydroxymethyl)-4-[hydroxy(methylidene)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]oxybut-2-enylamino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium?

The IUPAC name of [5-[6-[4-[2-amino-9-[3-fluoro-5-(hydroxymethyl)-4-[hydroxy(methylidene)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]oxybut-2-enylamino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium (CID 163843565) is [5-[6-[4-[2-amino-9-[3-fluoro-5-(hydroxymethyl)-4-[hydroxy(methylidene)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]oxybut-2-enylamino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium.

What is the SMILES notation for [5-[6-[4-[2-amino-9-[3-fluoro-5-(hydroxymethyl)-4-[hydroxy(methylidene)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]oxybut-2-enylamino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium?

The canonical SMILES for [5-[6-[4-[2-amino-9-[3-fluoro-5-(hydroxymethyl)-4-[hydroxy(methylidene)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]oxybut-2-enylamino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium is C=[P+](O)OC1C(CO)OC(n2cnc3c(OCC=CCNc4ncnc5c4ncn5C4OC(CO)C(O[P+](=O)S)C4F)nc(N)nc32)C1F.

What is the InChIKey of [5-[6-[4-[2-amino-9-[3-fluoro-5-(hydroxymethyl)-4-[hydroxy(methylidene)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]oxybut-2-enylamino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium?

The InChIKey is XRPGRZFWZPWLLC-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H29F2N10O9P2S/c1-47(40)45-17-11(6-38)43-24(13(17)26)37-10-33-16-21(37)34-25(28)35-22(16)42-5-3-2-4-29-19-15-20(31-8-30-19)36(9-32-15)23-14(27)18(46-48(41)49)12(7-39)44-23/h2-3,8-14,17-18,23-24,38-39H,1,4-7H2,(H4-,28,29,30,31,34,35,40,41,49)/q+1/p+1.

What are the key properties of [5-[6-[4-[2-amino-9-[3-fluoro-5-(hydroxymethyl)-4-[hydroxy(methylidene)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]oxybut-2-enylamino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium?

[5-[6-[4-[2-amino-9-[3-fluoro-5-(hydroxymethyl)-4-[hydroxy(methylidene)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]oxybut-2-enylamino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium has a molecular weight of 746.59 g/mol, XLogP of 1.14, 14 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[6-[4-[2-amino-9-[3-fluoro-5-(hydroxymethyl)-4-[hydroxy(methylidene)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]oxybut-2-enylamino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium is sourced from PubChem (CID 163843565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).