[(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;methane

C57H70Cl3N18O24P3S3 — CID 160704226

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;methane

[(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;methane (PubChem CID 160704226) has the molecular formula C57H70Cl3N18O24P3S3 and a molecular weight of 1686.77 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;methane.

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;methane
• PubChem CID: 160704226
• Molecular Formula: C57H70Cl3N18O24P3S3
• Molecular Weight: 1686.77 g/mol
• Exact Mass: 1684.23
• 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;methane
• SMILES: C.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.CH4/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);1H4/t12-,14-,15-,18-;11-,12+,14+,15+,18+;11-,13-,14-,17-;/m101./s1
• InChIKey: RQZYUJYLDLHISZ-QTTDOHIASA-N
• XLogP: 0.37
• TPSA: 629.64 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 36
• Rotatable Bonds: 22
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1686.77
LogP ≤ 5	0.37
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;methane?

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;methane (CID 160704226) 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;methane.

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;methane?

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;methane is C.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;methane?

The InChIKey is RQZYUJYLDLHISZ-QTTDOHIASA-N. The full InChI is InChI=1S/2C19H22ClN6O8PS.C18H22ClN6O8PS.CH4/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);1H4/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;methane?

[(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;methane has a molecular weight of 1686.77 g/mol, XLogP of 0.37, 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;methane is sourced from PubChem (CID 160704226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).