[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[4-(3-fluoro-2-hydroxyphenyl)phenyl]-3-hydroxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methoxy]propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(pyridin-2-ylmethoxy)propan-2-yl]phosphonic acid

C83H104Cl3FN17O28P3 — CID 157247937

About [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[4-(3-fluoro-2-hydroxyphenyl)phenyl]-3-hydroxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methoxy]propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(pyridin-2-ylmethoxy)propan-2-yl]phosphonic acid

[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[4-(3-fluoro-2-hydroxyphenyl)phenyl]-3-hydroxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methoxy]propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(pyridin-2-ylmethoxy)propan-2-yl]phosphonic acid (PubChem CID 157247937) has the molecular formula C83H104Cl3FN17O28P3 and a molecular weight of 2006.12 g/mol. Its IUPAC name is [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[4-(3-fluoro-2-hydroxyphenyl)phenyl]-3-hydroxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methoxy]propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(pyridin-2-ylmethoxy)propan-2-yl]phosphonic acid.

Molecular Properties

• Compound Name: [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[4-(3-fluoro-2-hydroxyphenyl)phenyl]-3-hydroxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methoxy]propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(pyridin-2-ylmethoxy)propan-2-yl]phosphonic acid
• PubChem CID: 157247937
• Molecular Formula: C83H104Cl3FN17O28P3
• Molecular Weight: 2006.12 g/mol
• Exact Mass: 2003.55
• IUPAC Name: [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[4-(3-fluoro-2-hydroxyphenyl)phenyl]-3-hydroxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methoxy]propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(pyridin-2-ylmethoxy)propan-2-yl]phosphonic acid
• SMILES: O=C1CCCN1c1ccc(COCC(CO)(OC[C@H]2O[C@@H](n3ncc4c(NC5CCCC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)P(=O)(O)O)cc1.O=P(O)(O)C(CO)(COCc1ccccn1)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(CO)(Cc1ccc(-c2cccc(F)c2O)cc1)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C30H34ClFN5O9P.C29H38ClN6O10P.C24H32ClN6O9P/c31-29-35-26(34-18-4-1-2-5-18)20-13-33-37(27(20)36-29)28-25(41)24(40)22(46-28)14-45-30(15-38,47(42,43)44)12-16-8-10-17(11-9-16)19-6-3-7-21(32)23(19)39;30-28-33-25(32-18-4-1-2-5-18)20-12-31-36(26(20)34-28)27-24(40)23(39)21(46-27)14-45-29(15-37,47(41,42)43)16-44-13-17-7-9-19(10-8-17)35-11-3-6-22(35)38;25-23-29-20(28-14-5-1-2-6-14)16-9-27-31(21(16)30-23)22-19(34)18(33)17(40-22)11-39-24(12-32,41(35,36)37)13-38-10-15-7-3-4-8-26-15/h3,6-11,13,18,22,24-25,28,38-41H,1-2,4-5,12,14-15H2,(H,34,35,36)(H2,42,43,44);7-10,12,18,21,23-24,27,37,39-40H,1-6,11,13-16H2,(H,32,33,34)(H2,41,42,43);3-4,7-9,14,17-19,22,32-34H,1-2,5-6,10-13H2,(H,28,29,30)(H2,35,36,37)/t22-,24-,25-,28-,30?;21-,23-,24-,27-,29?;17-,18-,19-,22-,24?/m111/s1
• InChIKey: AVZUBWUXPPYZKR-RCZDLOEFSA-N
• XLogP: 5.72
• TPSA: 648.82 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 38
• Rotatable Bonds: 36
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2006.12
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[4-(3-fluoro-2-hydroxyphenyl)phenyl]-3-hydroxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methoxy]propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(pyridin-2-ylmethoxy)propan-2-yl]phosphonic acid?

The IUPAC name of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[4-(3-fluoro-2-hydroxyphenyl)phenyl]-3-hydroxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methoxy]propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(pyridin-2-ylmethoxy)propan-2-yl]phosphonic acid (CID 157247937) is [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[4-(3-fluoro-2-hydroxyphenyl)phenyl]-3-hydroxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methoxy]propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(pyridin-2-ylmethoxy)propan-2-yl]phosphonic acid.

What is the SMILES notation for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[4-(3-fluoro-2-hydroxyphenyl)phenyl]-3-hydroxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methoxy]propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(pyridin-2-ylmethoxy)propan-2-yl]phosphonic acid?

The canonical SMILES for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[4-(3-fluoro-2-hydroxyphenyl)phenyl]-3-hydroxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methoxy]propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(pyridin-2-ylmethoxy)propan-2-yl]phosphonic acid is O=C1CCCN1c1ccc(COCC(CO)(OC[C@H]2O[C@@H](n3ncc4c(NC5CCCC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)P(=O)(O)O)cc1.O=P(O)(O)C(CO)(COCc1ccccn1)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(CO)(Cc1ccc(-c2cccc(F)c2O)cc1)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[4-(3-fluoro-2-hydroxyphenyl)phenyl]-3-hydroxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methoxy]propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(pyridin-2-ylmethoxy)propan-2-yl]phosphonic acid?

The InChIKey is AVZUBWUXPPYZKR-RCZDLOEFSA-N. The full InChI is InChI=1S/C30H34ClFN5O9P.C29H38ClN6O10P.C24H32ClN6O9P/c31-29-35-26(34-18-4-1-2-5-18)20-13-33-37(27(20)36-29)28-25(41)24(40)22(46-28)14-45-30(15-38,47(42,43)44)12-16-8-10-17(11-9-16)19-6-3-7-21(32)23(19)39;30-28-33-25(32-18-4-1-2-5-18)20-12-31-36(26(20)34-28)27-24(40)23(39)21(46-27)14-45-29(15-37,47(41,42)43)16-44-13-17-7-9-19(10-8-17)35-11-3-6-22(35)38;25-23-29-20(28-14-5-1-2-6-14)16-9-27-31(21(16)30-23)22-19(34)18(33)17(40-22)11-39-24(12-32,41(35,36)37)13-38-10-15-7-3-4-8-26-15/h3,6-11,13,18,22,24-25,28,38-41H,1-2,4-5,12,14-15H2,(H,34,35,36)(H2,42,43,44);7-10,12,18,21,23-24,27,37,39-40H,1-6,11,13-16H2,(H,32,33,34)(H2,41,42,43);3-4,7-9,14,17-19,22,32-34H,1-2,5-6,10-13H2,(H,28,29,30)(H2,35,36,37)/t22-,24-,25-,28-,30?;21-,23-,24-,27-,29?;17-,18-,19-,22-,24?/m111/s1.

What are the key properties of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[4-(3-fluoro-2-hydroxyphenyl)phenyl]-3-hydroxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methoxy]propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(pyridin-2-ylmethoxy)propan-2-yl]phosphonic acid?

[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[4-(3-fluoro-2-hydroxyphenyl)phenyl]-3-hydroxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methoxy]propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(pyridin-2-ylmethoxy)propan-2-yl]phosphonic acid has a molecular weight of 2006.12 g/mol, XLogP of 5.72, 36 rotatable bonds, 19 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[4-(3-fluoro-2-hydroxyphenyl)phenyl]-3-hydroxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methoxy]propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(pyridin-2-ylmethoxy)propan-2-yl]phosphonic acid is sourced from PubChem (CID 157247937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).