[(2S,3S,4R,5R)-5-[5-chloro-7-[(4-fluorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid

C17H19ClFN6O8PS — CID 155268106

About [(2S,3S,4R,5R)-5-[5-chloro-7-[(4-fluorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid

[(2S,3S,4R,5R)-5-[5-chloro-7-[(4-fluorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (PubChem CID 155268106) has the molecular formula C17H19ClFN6O8PS and a molecular weight of 552.87 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[5-chloro-7-[(4-fluorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-5-[5-chloro-7-[(4-fluorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
• PubChem CID: 155268106
• Molecular Formula: C17H19ClFN6O8PS
• Molecular Weight: 552.87 g/mol
• Exact Mass: 552.04
• IUPAC Name: [(2S,3S,4R,5R)-5-[5-chloro-7-[(4-fluorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
• SMILES: O=P(O)(O)CS(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NCc4ccc(F)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C17H19ClFN6O8PS/c18-17-21-14(20-5-8-1-3-9(19)4-2-8)11-15(22-17)25(24-23-11)16-13(27)12(26)10(33-16)6-35(31,32)7-34(28,29)30/h1-4,10,12-13,16,26-27H,5-7H2,(H,20,21,22)(H2,28,29,30)/t10-,12-,13-,16-/m1/s1
• InChIKey: YBAURHWHUUCGPH-XNIJJKJLSA-N
• XLogP: -0.20
• TPSA: 209.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.87
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-[5-chloro-7-[(4-fluorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?

The IUPAC name of [(2S,3S,4R,5R)-5-[5-chloro-7-[(4-fluorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (CID 155268106) is [(2S,3S,4R,5R)-5-[5-chloro-7-[(4-fluorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid.

What is the SMILES notation for [(2S,3S,4R,5R)-5-[5-chloro-7-[(4-fluorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?

The canonical SMILES for [(2S,3S,4R,5R)-5-[5-chloro-7-[(4-fluorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is O=P(O)(O)CS(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NCc4ccc(F)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2S,3S,4R,5R)-5-[5-chloro-7-[(4-fluorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?

The InChIKey is YBAURHWHUUCGPH-XNIJJKJLSA-N. The full InChI is InChI=1S/C17H19ClFN6O8PS/c18-17-21-14(20-5-8-1-3-9(19)4-2-8)11-15(22-17)25(24-23-11)16-13(27)12(26)10(33-16)6-35(31,32)7-34(28,29)30/h1-4,10,12-13,16,26-27H,5-7H2,(H,20,21,22)(H2,28,29,30)/t10-,12-,13-,16-/m1/s1.

What are the key properties of [(2S,3S,4R,5R)-5-[5-chloro-7-[(4-fluorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?

[(2S,3S,4R,5R)-5-[5-chloro-7-[(4-fluorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid has a molecular weight of 552.87 g/mol, XLogP of -0.20, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-5-[5-chloro-7-[(4-fluorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is sourced from PubChem (CID 155268106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).