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

C19H22ClN6O8PS — CID 155268102

About [(2S,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-1-ylamino)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-1-ylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (PubChem CID 155268102) has the molecular formula C19H22ClN6O8PS and a molecular weight of 560.91 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-1-ylamino)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-(2,3-dihydro-1H-inden-1-ylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
• PubChem CID: 155268102
• Molecular Formula: C19H22ClN6O8PS
• Molecular Weight: 560.91 g/mol
• Exact Mass: 560.06
• IUPAC Name: [(2S,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-1-ylamino)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(NC4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C19H22ClN6O8PS/c20-19-22-16(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/h1-4,11-12,14-15,18,27-28H,5-8H2,(H,21,22,23)(H2,29,30,31)/t11?,12-,14-,15-,18-/m1/s1
• InChIKey: WBEKGDRKLUWEHX-JJPFLPBXSA-N
• XLogP: 0.14
• TPSA: 209.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.91
LogP ≤ 5	0.14
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-(2,3-dihydro-1H-inden-1-ylamino)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-(2,3-dihydro-1H-inden-1-ylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (CID 155268102) is [(2S,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-1-ylamino)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-(2,3-dihydro-1H-inden-1-ylamino)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-(2,3-dihydro-1H-inden-1-ylamino)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(NC4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O.

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

The InChIKey is WBEKGDRKLUWEHX-JJPFLPBXSA-N. The full InChI is InChI=1S/C19H22ClN6O8PS/c20-19-22-16(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/h1-4,11-12,14-15,18,27-28H,5-8H2,(H,21,22,23)(H2,29,30,31)/t11?,12-,14-,15-,18-/m1/s1.

What are the key properties of [(2S,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-1-ylamino)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-1-ylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid has a molecular weight of 560.91 g/mol, XLogP of 0.14, 7 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-(2,3-dihydro-1H-inden-1-ylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is sourced from PubChem (CID 155268102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).