[2-acetamido-1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid

C56H81Cl3F3N16O23P3S2 — CID 164964545

About [2-acetamido-1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid

[2-acetamido-1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid (PubChem CID 164964545) has the molecular formula C56H81Cl3F3N16O23P3S2 and a molecular weight of 1666.76 g/mol. Its IUPAC name is [2-acetamido-1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid.

Molecular Properties

• Compound Name: [2-acetamido-1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid
• PubChem CID: 164964545
• Molecular Formula: C56H81Cl3F3N16O23P3S2
• Molecular Weight: 1666.76 g/mol
• Exact Mass: 1664.33
• IUPAC Name: [2-acetamido-1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid
• SMILES: CC(=O)NCC(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@@H](F)[C@@H]1O)P(=O)(O)O.CCS(=O)(=O)CC(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@@H](F)[C@@H]1O)P(=O)(O)O.CS(=O)(=O)CC(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@@H](F)[C@@H]1O)P(=O)(O)O
• InChI: InChI=1S/C19H27ClFN6O7P.C19H28ClFN5O8PS.C18H26ClFN5O8PS/c1-9(28)22-7-13(35(30,31)32)33-8-12-15(29)14(21)18(34-12)27-17-11(6-23-27)16(25-19(20)26-17)24-10-4-2-3-5-10;1-2-36(31,32)9-13(35(28,29)30)33-8-12-15(27)14(21)18(34-12)26-17-11(7-22-26)16(24-19(20)25-17)23-10-5-3-4-6-10;1-35(30,31)8-12(34(27,28)29)32-7-11-14(26)13(20)17(33-11)25-16-10(6-21-25)15(23-18(19)24-16)22-9-4-2-3-5-9/h6,10,12-15,18,29H,2-5,7-8H2,1H3,(H,22,28)(H,24,25,26)(H2,30,31,32);7,10,12-15,18,27H,2-6,8-9H2,1H3,(H,23,24,25)(H2,28,29,30);6,9,11-14,17,26H,2-5,7-8H2,1H3,(H,22,23,24)(H2,27,28,29)/t2*12-,13?,14+,15-,18-;11-,12?,13+,14-,17-/m111/s1
• InChIKey: CHKBBTRRLUYBCT-BCKFKATBSA-N
• XLogP: 3.47
• TPSA: 552.93 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 32
• Rotatable Bonds: 28
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1666.76
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-acetamido-1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid?

The IUPAC name of [2-acetamido-1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid (CID 164964545) is [2-acetamido-1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid.

What is the SMILES notation for [2-acetamido-1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid?

The canonical SMILES for [2-acetamido-1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid is CC(=O)NCC(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@@H](F)[C@@H]1O)P(=O)(O)O.CCS(=O)(=O)CC(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@@H](F)[C@@H]1O)P(=O)(O)O.CS(=O)(=O)CC(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@@H](F)[C@@H]1O)P(=O)(O)O.

What is the InChIKey of [2-acetamido-1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid?

The InChIKey is CHKBBTRRLUYBCT-BCKFKATBSA-N. The full InChI is InChI=1S/C19H27ClFN6O7P.C19H28ClFN5O8PS.C18H26ClFN5O8PS/c1-9(28)22-7-13(35(30,31)32)33-8-12-15(29)14(21)18(34-12)27-17-11(6-23-27)16(25-19(20)26-17)24-10-4-2-3-5-10;1-2-36(31,32)9-13(35(28,29)30)33-8-12-15(27)14(21)18(34-12)26-17-11(7-22-26)16(24-19(20)25-17)23-10-5-3-4-6-10;1-35(30,31)8-12(34(27,28)29)32-7-11-14(26)13(20)17(33-11)25-16-10(6-21-25)15(23-18(19)24-16)22-9-4-2-3-5-9/h6,10,12-15,18,29H,2-5,7-8H2,1H3,(H,22,28)(H,24,25,26)(H2,30,31,32);7,10,12-15,18,27H,2-6,8-9H2,1H3,(H,23,24,25)(H2,28,29,30);6,9,11-14,17,26H,2-5,7-8H2,1H3,(H,22,23,24)(H2,27,28,29)/t2*12-,13?,14+,15-,18-;11-,12?,13+,14-,17-/m111/s1.

What are the key properties of [2-acetamido-1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid?

[2-acetamido-1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid has a molecular weight of 1666.76 g/mol, XLogP of 3.47, 28 rotatable bonds, 13 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [2-acetamido-1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid is sourced from PubChem (CID 164964545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).