[(2S,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-2-ylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-[(3-methylphenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid

C56H66Cl3N18O24P3S3 — CID 167535097

About [(2S,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-2-ylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-[(3-methylphenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid

[(2S,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-2-ylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-[(3-methylphenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (PubChem CID 167535097) has the molecular formula C56H66Cl3N18O24P3S3 and a molecular weight of 1670.73 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-2-ylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-[(3-methylphenyl)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-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-2-ylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-[(3-methylphenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
• PubChem CID: 167535097
• Molecular Formula: C56H66Cl3N18O24P3S3
• Molecular Weight: 1670.73 g/mol
• Exact Mass: 1668.19
• IUPAC Name: [(2S,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-2-ylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-[(3-methylphenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
• SMILES: Cc1cccc(CNc2nc(Cl)nc3c2nnn3[C@@H]2O[C@H](CS(=O)(=O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c1.O=P(O)(O)CS(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4Cc5ccccc5C4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CS(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(N[C@H]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/2C19H22ClN6O8PS.C18H22ClN6O8PS/c20-19-22-16(21-11-5-9-3-1-2-4-10(9)6-11)13-17(23-19)26(25-24-13)18-15(28)14(27)12(34-18)7-36(32,33)8-35(29,30)31;20-19-22-16(21-11-6-5-9-3-1-2-4-10(9)11)13-17(23-19)26(25-24-13)18-15(28)14(27)12(34-18)7-36(32,33)8-35(29,30)31;1-9-3-2-4-10(5-9)6-20-15-12-16(22-18(19)21-15)25(24-23-12)17-14(27)13(26)11(33-17)7-35(31,32)8-34(28,29)30/h2*1-4,11-12,14-15,18,27-28H,5-8H2,(H,21,22,23)(H2,29,30,31);2-5,11,13-14,17,26-27H,6-8H2,1H3,(H,20,21,22)(H2,28,29,30)/t12-,14-,15-,18-;11-,12+,14+,15+,18+;11-,13-,14-,17-/m101/s1
• InChIKey: ALPMEKUYBRGGKX-XWSILYFMSA-N
• XLogP: -0.27
• TPSA: 629.64 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 36
• Rotatable Bonds: 22
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1670.73
LogP ≤ 5	-0.27
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-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-2-ylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-[(3-methylphenyl)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-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-2-ylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-[(3-methylphenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (CID 167535097) is [(2S,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-2-ylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-[(3-methylphenyl)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-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-2-ylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-[(3-methylphenyl)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-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-2-ylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-[(3-methylphenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is Cc1cccc(CNc2nc(Cl)nc3c2nnn3[C@@H]2O[C@H](CS(=O)(=O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c1.O=P(O)(O)CS(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4Cc5ccccc5C4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CS(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(N[C@H]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2S,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-2-ylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-[(3-methylphenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?

The InChIKey is ALPMEKUYBRGGKX-XWSILYFMSA-N. The full InChI is InChI=1S/2C19H22ClN6O8PS.C18H22ClN6O8PS/c20-19-22-16(21-11-5-9-3-1-2-4-10(9)6-11)13-17(23-19)26(25-24-13)18-15(28)14(27)12(34-18)7-36(32,33)8-35(29,30)31;20-19-22-16(21-11-6-5-9-3-1-2-4-10(9)11)13-17(23-19)26(25-24-13)18-15(28)14(27)12(34-18)7-36(32,33)8-35(29,30)31;1-9-3-2-4-10(5-9)6-20-15-12-16(22-18(19)21-15)25(24-23-12)17-14(27)13(26)11(33-17)7-35(31,32)8-34(28,29)30/h2*1-4,11-12,14-15,18,27-28H,5-8H2,(H,21,22,23)(H2,29,30,31);2-5,11,13-14,17,26-27H,6-8H2,1H3,(H,20,21,22)(H2,28,29,30)/t12-,14-,15-,18-;11-,12+,14+,15+,18+;11-,13-,14-,17-/m101/s1.

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

[(2S,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-2-ylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-[(3-methylphenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid has a molecular weight of 1670.73 g/mol, XLogP of -0.27, 22 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-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-2-ylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-[(3-methylphenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is sourced from PubChem (CID 167535097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).