[(2R,3R,4S,5R)-2-[[[(2R,3R,5S)-2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl]-hydroxyphosphinothioyl]oxymethyl]-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium

C18H22FN12O8P2S2+ — CID 137123257

About [(2R,3R,4S,5R)-2-[[[(2R,3R,5S)-2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl]-hydroxyphosphinothioyl]oxymethyl]-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium

[(2R,3R,4S,5R)-2-[[[(2R,3R,5S)-2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl]-hydroxyphosphinothioyl]oxymethyl]-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium (PubChem CID 137123257) has the molecular formula C18H22FN12O8P2S2+ and a molecular weight of 679.53 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2-[[[(2R,3R,5S)-2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl]-hydroxyphosphinothioyl]oxymethyl]-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-2-[[[(2R,3R,5S)-2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl]-hydroxyphosphinothioyl]oxymethyl]-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium
• PubChem CID: 137123257
• Molecular Formula: C18H22FN12O8P2S2+
• Molecular Weight: 679.53 g/mol
• Exact Mass: 679.06
• IUPAC Name: [(2R,3R,4S,5R)-2-[[[(2R,3R,5S)-2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl]-hydroxyphosphinothioyl]oxymethyl]-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium
• SMILES: Nc1nc2c(nnn2[C@@H]2O[C@H](CO)C[C@H]2P(O)(=S)OC[C@H]2O[C@@H](n3nnc4c(N)ncnc43)[C@@H](F)[C@@H]2O[P+](=O)S)c(=O)[nH]1
• InChI: InChI=1S/C18H21FN12O8P2S2/c19-8-11(39-40(34)42)6(38-17(8)30-13-9(26-28-30)12(20)22-4-23-13)3-36-41(35,43)7-1-5(2-32)37-16(7)31-14-10(27-29-31)15(33)25-18(21)24-14/h4-8,11,16-17,32H,1-3H2,(H6-,20,21,22,23,24,25,28,29,33,34,35,42,43)/p+1/t5-,6+,7+,8-,11+,16+,17+,41?/m0/s1
• InChIKey: HXVHHZOKIIZJBF-AYTCMPGKSA-O
• XLogP: -0.91
• TPSA: 279.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	679.53
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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 [(2R,3R,4S,5R)-2-[[[(2R,3R,5S)-2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl]-hydroxyphosphinothioyl]oxymethyl]-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium?

The IUPAC name of [(2R,3R,4S,5R)-2-[[[(2R,3R,5S)-2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl]-hydroxyphosphinothioyl]oxymethyl]-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium (CID 137123257) is [(2R,3R,4S,5R)-2-[[[(2R,3R,5S)-2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl]-hydroxyphosphinothioyl]oxymethyl]-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium.

What is the SMILES notation for [(2R,3R,4S,5R)-2-[[[(2R,3R,5S)-2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl]-hydroxyphosphinothioyl]oxymethyl]-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium?

The canonical SMILES for [(2R,3R,4S,5R)-2-[[[(2R,3R,5S)-2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl]-hydroxyphosphinothioyl]oxymethyl]-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium is Nc1nc2c(nnn2[C@@H]2O[C@H](CO)C[C@H]2P(O)(=S)OC[C@H]2O[C@@H](n3nnc4c(N)ncnc43)[C@@H](F)[C@@H]2O[P+](=O)S)c(=O)[nH]1.

What is the InChIKey of [(2R,3R,4S,5R)-2-[[[(2R,3R,5S)-2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl]-hydroxyphosphinothioyl]oxymethyl]-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium?

The InChIKey is HXVHHZOKIIZJBF-AYTCMPGKSA-O. The full InChI is InChI=1S/C18H21FN12O8P2S2/c19-8-11(39-40(34)42)6(38-17(8)30-13-9(26-28-30)12(20)22-4-23-13)3-36-41(35,43)7-1-5(2-32)37-16(7)31-14-10(27-29-31)15(33)25-18(21)24-14/h4-8,11,16-17,32H,1-3H2,(H6-,20,21,22,23,24,25,28,29,33,34,35,42,43)/p+1/t5-,6+,7+,8-,11+,16+,17+,41?/m0/s1.

What are the key properties of [(2R,3R,4S,5R)-2-[[[(2R,3R,5S)-2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl]-hydroxyphosphinothioyl]oxymethyl]-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium?

[(2R,3R,4S,5R)-2-[[[(2R,3R,5S)-2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl]-hydroxyphosphinothioyl]oxymethyl]-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium has a molecular weight of 679.53 g/mol, XLogP of -0.91, 9 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-2-[[[(2R,3R,5S)-2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl]-hydroxyphosphinothioyl]oxymethyl]-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium is sourced from PubChem (CID 137123257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).