[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid

C52H73Cl3F2N15O23P3 — CID 164994266

About [1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid

[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid (PubChem CID 164994266) has the molecular formula C52H73Cl3F2N15O23P3 and a molecular weight of 1513.51 g/mol. Its IUPAC name is [1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid.

Molecular Properties

• Compound Name: [1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid
• PubChem CID: 164994266
• Molecular Formula: C52H73Cl3F2N15O23P3
• Molecular Weight: 1513.51 g/mol
• Exact Mass: 1511.33
• IUPAC Name: [1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid
• SMILES: CC(F)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.O=P(O)(O)C(F)(CO)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C1(OC[C@H]2O[C@@H](n3ncc4c(NC5CCCC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)COC1
• InChI: InChI=1S/C18H25ClN5O8P.C17H24ClFN5O8P.C17H24ClFN5O7P/c19-17-22-14(21-9-3-1-2-4-9)10-5-20-24(15(10)23-17)16-13(26)12(25)11(32-16)6-31-18(7-30-8-18)33(27,28)29;18-16-22-13(21-8-3-1-2-4-8)9-5-20-24(14(9)23-16)15-12(27)11(26)10(32-15)6-31-17(19,7-25)33(28,29)30;1-17(19,32(27,28)29)30-7-10-11(25)12(26)15(31-10)24-14-9(6-20-24)13(22-16(18)23-14)21-8-4-2-3-5-8/h5,9,11-13,16,25-26H,1-4,6-8H2,(H,21,22,23)(H2,27,28,29);5,8,10-12,15,25-27H,1-4,6-7H2,(H,21,22,23)(H2,28,29,30);6,8,10-12,15,25-26H,2-5,7H2,1H3,(H,21,22,23)(H2,27,28,29)/t11-,12-,13-,16-;2*10-,11-,12-,15-,17?/m111/s1
• InChIKey: HIACUOLCWXKWGD-FCFPXLPTSA-N
• XLogP: 1.93
• TPSA: 545.70 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 32
• Rotatable Bonds: 22
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1513.51
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	16
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 [1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid?

The IUPAC name of [1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid (CID 164994266) is [1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid.

What is the SMILES notation for [1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid?

The canonical SMILES for [1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid is CC(F)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.O=P(O)(O)C(F)(CO)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C1(OC[C@H]2O[C@@H](n3ncc4c(NC5CCCC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)COC1.

What is the InChIKey of [1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid?

The InChIKey is HIACUOLCWXKWGD-FCFPXLPTSA-N. The full InChI is InChI=1S/C18H25ClN5O8P.C17H24ClFN5O8P.C17H24ClFN5O7P/c19-17-22-14(21-9-3-1-2-4-9)10-5-20-24(15(10)23-17)16-13(26)12(25)11(32-16)6-31-18(7-30-8-18)33(27,28)29;18-16-22-13(21-8-3-1-2-4-8)9-5-20-24(14(9)23-16)15-12(27)11(26)10(32-15)6-31-17(19,7-25)33(28,29)30;1-17(19,32(27,28)29)30-7-10-11(25)12(26)15(31-10)24-14-9(6-20-24)13(22-16(18)23-14)21-8-4-2-3-5-8/h5,9,11-13,16,25-26H,1-4,6-8H2,(H,21,22,23)(H2,27,28,29);5,8,10-12,15,25-27H,1-4,6-7H2,(H,21,22,23)(H2,28,29,30);6,8,10-12,15,25-26H,2-5,7H2,1H3,(H,21,22,23)(H2,27,28,29)/t11-,12-,13-,16-;2*10-,11-,12-,15-,17?/m111/s1.

What are the key properties of [1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid?

[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid has a molecular weight of 1513.51 g/mol, XLogP of 1.93, 22 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid is sourced from PubChem (CID 164994266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).