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

C52H75Cl3F2N15O20P3 — CID 165091241

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

[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid (PubChem CID 165091241) has the molecular formula C52H75Cl3F2N15O20P3 and a molecular weight of 1467.53 g/mol. Its IUPAC name is [1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid.

Molecular Properties

• Compound Name: [1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid
• PubChem CID: 165091241
• Molecular Formula: C52H75Cl3F2N15O20P3
• Molecular Weight: 1467.53 g/mol
• Exact Mass: 1465.36
• IUPAC Name: [1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid
• SMILES: CC(CO)(OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1)P(=O)(O)O.CC(F)(OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1)P(=O)(O)O.O=P(O)(O)C(F)(CO)OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1
• InChI: InChI=1S/C18H27ClN5O7P.C17H24ClFN5O7P.C17H24ClFN5O6P/c1-18(9-25,32(27,28)29)30-8-11-6-13(26)16(31-11)24-15-12(7-20-24)14(22-17(19)23-15)21-10-4-2-3-5-10;18-16-22-13(21-9-3-1-2-4-9)11-6-20-24(14(11)23-16)15-12(26)5-10(31-15)7-30-17(19,8-25)32(27,28)29;1-17(19,31(26,27)28)29-8-10-6-12(25)15(30-10)24-14-11(7-20-24)13(22-16(18)23-14)21-9-4-2-3-5-9/h7,10-11,13,16,25-26H,2-6,8-9H2,1H3,(H,21,22,23)(H2,27,28,29);6,9-10,12,15,25-26H,1-5,7-8H2,(H,21,22,23)(H2,27,28,29);7,9-10,12,15,25H,2-6,8H2,1H3,(H,21,22,23)(H2,26,27,28)/t11-,13+,16+,18?;2*10-,12+,15+,17?/m000/s1
• InChIKey: WSYROWRJYVJARI-KNNGBUENSA-N
• XLogP: 5.00
• TPSA: 496.01 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 29
• Rotatable Bonds: 23
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1467.53
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid (CID 165091241) is [1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid.

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

The canonical SMILES for [1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid is CC(CO)(OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1)P(=O)(O)O.CC(F)(OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1)P(=O)(O)O.O=P(O)(O)C(F)(CO)OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1.

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

The InChIKey is WSYROWRJYVJARI-KNNGBUENSA-N. The full InChI is InChI=1S/C18H27ClN5O7P.C17H24ClFN5O7P.C17H24ClFN5O6P/c1-18(9-25,32(27,28)29)30-8-11-6-13(26)16(31-11)24-15-12(7-20-24)14(22-17(19)23-15)21-10-4-2-3-5-10;18-16-22-13(21-9-3-1-2-4-9)11-6-20-24(14(11)23-16)15-12(26)5-10(31-15)7-30-17(19,8-25)32(27,28)29;1-17(19,31(26,27)28)29-8-10-6-12(25)15(30-10)24-14-11(7-20-24)13(22-16(18)23-14)21-9-4-2-3-5-9/h7,10-11,13,16,25-26H,2-6,8-9H2,1H3,(H,21,22,23)(H2,27,28,29);6,9-10,12,15,25-26H,1-5,7-8H2,(H,21,22,23)(H2,27,28,29);7,9-10,12,15,25H,2-6,8H2,1H3,(H,21,22,23)(H2,26,27,28)/t11-,13+,16+,18?;2*10-,12+,15+,17?/m000/s1.

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

[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid has a molecular weight of 1467.53 g/mol, XLogP of 5.00, 23 rotatable bonds, 14 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid is sourced from PubChem (CID 165091241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).