[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(4-methylphenyl)ethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid

C48H66Cl3N18O24P3S3 — CID 165046882

About [(2S,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(4-methylphenyl)ethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid

[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(4-methylphenyl)ethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (PubChem CID 165046882) has the molecular formula C48H66Cl3N18O24P3S3 and a molecular weight of 1574.64 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(4-methylphenyl)ethyl]amino]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-(cyclobutylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(4-methylphenyl)ethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
• PubChem CID: 165046882
• Molecular Formula: C48H66Cl3N18O24P3S3
• Molecular Weight: 1574.64 g/mol
• Exact Mass: 1572.19
• IUPAC Name: [(2S,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(4-methylphenyl)ethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
• SMILES: Cc1ccc([C@H](C)Nc2nc(Cl)nc3c2nnn3[C@@H]2O[C@H](CS(=O)(=O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc1.O=P(O)(O)CS(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CS(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NCC4CCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C19H24ClN6O8PS.C15H22ClN6O8PS.C14H20ClN6O8PS/c1-9-3-5-11(6-4-9)10(2)21-16-13-17(23-19(20)22-16)26(25-24-13)18-15(28)14(27)12(34-18)7-36(32,33)8-35(29,30)31;16-15-18-12(17-4-7-2-1-3-7)9-13(19-15)22(21-20-9)14-11(24)10(23)8(30-14)5-32(28,29)6-31(25,26)27;15-14-17-11(16-6-2-1-3-6)8-12(18-14)21(20-19-8)13-10(23)9(22)7(29-13)4-31(27,28)5-30(24,25)26/h3-6,10,12,14-15,18,27-28H,7-8H2,1-2H3,(H,21,22,23)(H2,29,30,31);7-8,10-11,14,23-24H,1-6H2,(H,17,18,19)(H2,25,26,27);6-7,9-10,13,22-23H,1-5H2,(H,16,17,18)(H2,24,25,26)/t10-,12+,14+,15+,18+;8-,10-,11-,14-;7-,9-,10-,13-/m011/s1
• InChIKey: PAYCTUBCPKFNKA-WDVCOHJOSA-N
• XLogP: -1.21
• TPSA: 629.64 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 36
• Rotatable Bonds: 23
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1574.64
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	36

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-(cyclobutylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(4-methylphenyl)ethyl]amino]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-(cyclobutylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(4-methylphenyl)ethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (CID 165046882) is [(2S,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(4-methylphenyl)ethyl]amino]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-(cyclobutylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(4-methylphenyl)ethyl]amino]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-(cyclobutylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(4-methylphenyl)ethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is Cc1ccc([C@H](C)Nc2nc(Cl)nc3c2nnn3[C@@H]2O[C@H](CS(=O)(=O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc1.O=P(O)(O)CS(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CS(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NCC4CCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2S,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(4-methylphenyl)ethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?

The InChIKey is PAYCTUBCPKFNKA-WDVCOHJOSA-N. The full InChI is InChI=1S/C19H24ClN6O8PS.C15H22ClN6O8PS.C14H20ClN6O8PS/c1-9-3-5-11(6-4-9)10(2)21-16-13-17(23-19(20)22-16)26(25-24-13)18-15(28)14(27)12(34-18)7-36(32,33)8-35(29,30)31;16-15-18-12(17-4-7-2-1-3-7)9-13(19-15)22(21-20-9)14-11(24)10(23)8(30-14)5-32(28,29)6-31(25,26)27;15-14-17-11(16-6-2-1-3-6)8-12(18-14)21(20-19-8)13-10(23)9(22)7(29-13)4-31(27,28)5-30(24,25)26/h3-6,10,12,14-15,18,27-28H,7-8H2,1-2H3,(H,21,22,23)(H2,29,30,31);7-8,10-11,14,23-24H,1-6H2,(H,17,18,19)(H2,25,26,27);6-7,9-10,13,22-23H,1-5H2,(H,16,17,18)(H2,24,25,26)/t10-,12+,14+,15+,18+;8-,10-,11-,14-;7-,9-,10-,13-/m011/s1.

What are the key properties of [(2S,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(4-methylphenyl)ethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?

[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(4-methylphenyl)ethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid has a molecular weight of 1574.64 g/mol, XLogP of -1.21, 23 rotatable bonds, 15 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(4-methylphenyl)ethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is sourced from PubChem (CID 165046882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).