[(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;methane

C39H48Cl2N12O16P2S2 — CID 165068362

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;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;methane (PubChem CID 165068362) has the molecular formula C39H48Cl2N12O16P2S2 and a molecular weight of 1137.87 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;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;methane
• PubChem CID: 165068362
• Molecular Formula: C39H48Cl2N12O16P2S2
• Molecular Weight: 1137.87 g/mol
• Exact Mass: 1136.16
• 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;methane
• SMILES: C.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.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;/h2*1-4,11-12,14-15,18,27-28H,5-8H2,(H,21,22,23)(H2,29,30,31);1H4/t12-,14-,15-,18-;11-,12+,14+,15+,18+;/m10./s1
• InChIKey: SILOVVBTOKWGDA-RYQZMLLSSA-N
• XLogP: 0.40
• TPSA: 419.76 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.87
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

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;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;methane (CID 165068362) 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;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;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;methane is C.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;methane?

The InChIKey is SILOVVBTOKWGDA-RYQZMLLSSA-N. The full InChI is InChI=1S/2C19H22ClN6O8PS.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;/h2*1-4,11-12,14-15,18,27-28H,5-8H2,(H,21,22,23)(H2,29,30,31);1H4/t12-,14-,15-,18-;11-,12+,14+,15+,18+;/m10./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;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;methane has a molecular weight of 1137.87 g/mol, XLogP of 0.40, 14 rotatable bonds, 10 hydrogen bond donors, and 24 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;methane is sourced from PubChem (CID 165068362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).