[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanyl-sulfanylidenephosphanium

C20H25N10O8P2S3+ — CID 163683085

About [5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanyl-sulfanylidenephosphanium

[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanyl-sulfanylidenephosphanium (PubChem CID 163683085) has the molecular formula C20H25N10O8P2S3+ and a molecular weight of 691.63 g/mol. Its IUPAC name is [5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanyl-sulfanylidenephosphanium.

Molecular Properties

• Compound Name: [5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanyl-sulfanylidenephosphanium
• PubChem CID: 163683085
• Molecular Formula: C20H25N10O8P2S3+
• Molecular Weight: 691.63 g/mol
• Exact Mass: 691.05
• IUPAC Name: [5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanyl-sulfanylidenephosphanium
• SMILES: Nc1nc2c(ncn2C2OC(CO)CC2OP(O)(=S)OCC2OC(c3cnc4c(N)ncnn34)CC2O[P+](=S)S)c(=O)[nH]1
• InChI: InChI=1S/C20H24N10O8P2S3/c21-15-17-23-3-9(30(17)26-6-24-15)10-2-11(37-39(41)42)13(36-10)5-34-40(33,43)38-12-1-8(4-31)35-19(12)29-7-25-14-16(29)27-20(22)28-18(14)32/h3,6-8,10-13,19,31H,1-2,4-5H2,(H6-,21,22,24,26,27,28,32,33,41,42,43)/p+1
• InChIKey: GZZQHYYQFAGLDO-UHFFFAOYSA-O
• XLogP: 0.24
• TPSA: 245.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.63
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanyl-sulfanylidenephosphanium?

The IUPAC name of [5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanyl-sulfanylidenephosphanium (CID 163683085) is [5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanyl-sulfanylidenephosphanium.

What is the SMILES notation for [5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanyl-sulfanylidenephosphanium?

The canonical SMILES for [5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanyl-sulfanylidenephosphanium is Nc1nc2c(ncn2C2OC(CO)CC2OP(O)(=S)OCC2OC(c3cnc4c(N)ncnn34)CC2O[P+](=S)S)c(=O)[nH]1.

What is the InChIKey of [5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanyl-sulfanylidenephosphanium?

The InChIKey is GZZQHYYQFAGLDO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N10O8P2S3/c21-15-17-23-3-9(30(17)26-6-24-15)10-2-11(37-39(41)42)13(36-10)5-34-40(33,43)38-12-1-8(4-31)35-19(12)29-7-25-14-16(29)27-20(22)28-18(14)32/h3,6-8,10-13,19,31H,1-2,4-5H2,(H6-,21,22,24,26,27,28,32,33,41,42,43)/p+1.

What are the key properties of [5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanyl-sulfanylidenephosphanium?

[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanyl-sulfanylidenephosphanium has a molecular weight of 691.63 g/mol, XLogP of 0.24, 10 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanyl-sulfanylidenephosphanium is sourced from PubChem (CID 163683085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).