[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-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)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-oxo-1,3-diazinan-1-yl)phenyl]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-[4-(2-oxopiperidin-1-yl)phenyl]propan-2-yl]phosphonic acid

C84H112Cl3N20O28P3S — CID 160541542

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-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)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-oxo-1,3-diazinan-1-yl)phenyl]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-[4-(2-oxopiperidin-1-yl)phenyl]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-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)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-oxo-1,3-diazinan-1-yl)phenyl]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-[4-(2-oxopiperidin-1-yl)phenyl]propan-2-yl]phosphonic acid (PubChem CID 160541542) has the molecular formula C84H112Cl3N20O28P3S and a molecular weight of 2081.28 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-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)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-oxo-1,3-diazinan-1-yl)phenyl]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-[4-(2-oxopiperidin-1-yl)phenyl]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-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)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-oxo-1,3-diazinan-1-yl)phenyl]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-[4-(2-oxopiperidin-1-yl)phenyl]propan-2-yl]phosphonic acid
• PubChem CID: 160541542
• Molecular Formula: C84H112Cl3N20O28P3S
• Molecular Weight: 2081.28 g/mol
• Exact Mass: 2078.60
• 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-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)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-oxo-1,3-diazinan-1-yl)phenyl]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-[4-(2-oxopiperidin-1-yl)phenyl]propan-2-yl]phosphonic acid
• SMILES: O=C1CCCCN1c1ccc(CC(CO)(OC[C@H]2O[C@@H](n3ncc4c(NC5CCCC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)P(=O)(O)O)cc1.O=C1NCCCN1c1ccc(CC(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)(Cc1ccc(N2CCCNS2(=O)=O)cc1)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C29H38ClN6O9P.C28H37ClN7O9P.C27H37ClN7O10PS/c30-28-33-25(32-18-5-1-2-6-18)20-14-31-36(26(20)34-28)27-24(40)23(39)21(45-27)15-44-29(16-37,46(41,42)43)13-17-8-10-19(11-9-17)35-12-4-3-7-22(35)38;29-26-33-23(32-17-4-1-2-5-17)19-13-31-36(24(19)34-26)25-22(39)21(38)20(45-25)14-44-28(15-37,46(41,42)43)12-16-6-8-18(9-7-16)35-11-3-10-30-27(35)40;28-26-32-23(31-17-4-1-2-5-17)19-13-29-35(24(19)33-26)25-22(38)21(37)20(45-25)14-44-27(15-36,46(39,40)41)12-16-6-8-18(9-7-16)34-11-3-10-30-47(34,42)43/h8-11,14,18,21,23-24,27,37,39-40H,1-7,12-13,15-16H2,(H,32,33,34)(H2,41,42,43);6-9,13,17,20-22,25,37-39H,1-5,10-12,14-15H2,(H,30,40)(H,32,33,34)(H2,41,42,43);6-9,13,17,20-22,25,30,36-38H,1-5,10-12,14-15H2,(H,31,32,33)(H2,39,40,41)/t21-,23-,24-,27-,29?;20-,21-,22-,25-,28?;20-,21-,22-,25-,27?/m111/s1
• InChIKey: QWVUMHXWYLAECQ-BGXRNEOTSA-N
• XLogP: 4.22
• TPSA: 678.99 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 37
• Rotatable Bonds: 33
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2081.28
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	37

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-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)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-oxo-1,3-diazinan-1-yl)phenyl]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-[4-(2-oxopiperidin-1-yl)phenyl]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-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)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-oxo-1,3-diazinan-1-yl)phenyl]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-[4-(2-oxopiperidin-1-yl)phenyl]propan-2-yl]phosphonic acid (CID 160541542) 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-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)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-oxo-1,3-diazinan-1-yl)phenyl]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-[4-(2-oxopiperidin-1-yl)phenyl]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-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)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-oxo-1,3-diazinan-1-yl)phenyl]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-[4-(2-oxopiperidin-1-yl)phenyl]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-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)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-oxo-1,3-diazinan-1-yl)phenyl]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-[4-(2-oxopiperidin-1-yl)phenyl]propan-2-yl]phosphonic acid is O=C1CCCCN1c1ccc(CC(CO)(OC[C@H]2O[C@@H](n3ncc4c(NC5CCCC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)P(=O)(O)O)cc1.O=C1NCCCN1c1ccc(CC(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)(Cc1ccc(N2CCCNS2(=O)=O)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-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)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-oxo-1,3-diazinan-1-yl)phenyl]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-[4-(2-oxopiperidin-1-yl)phenyl]propan-2-yl]phosphonic acid?

The InChIKey is QWVUMHXWYLAECQ-BGXRNEOTSA-N. The full InChI is InChI=1S/C29H38ClN6O9P.C28H37ClN7O9P.C27H37ClN7O10PS/c30-28-33-25(32-18-5-1-2-6-18)20-14-31-36(26(20)34-28)27-24(40)23(39)21(45-27)15-44-29(16-37,46(41,42)43)13-17-8-10-19(11-9-17)35-12-4-3-7-22(35)38;29-26-33-23(32-17-4-1-2-5-17)19-13-31-36(24(19)34-26)25-22(39)21(38)20(45-25)14-44-28(15-37,46(41,42)43)12-16-6-8-18(9-7-16)35-11-3-10-30-27(35)40;28-26-32-23(31-17-4-1-2-5-17)19-13-29-35(24(19)33-26)25-22(38)21(37)20(45-25)14-44-27(15-36,46(39,40)41)12-16-6-8-18(9-7-16)34-11-3-10-30-47(34,42)43/h8-11,14,18,21,23-24,27,37,39-40H,1-7,12-13,15-16H2,(H,32,33,34)(H2,41,42,43);6-9,13,17,20-22,25,37-39H,1-5,10-12,14-15H2,(H,30,40)(H,32,33,34)(H2,41,42,43);6-9,13,17,20-22,25,30,36-38H,1-5,10-12,14-15H2,(H,31,32,33)(H2,39,40,41)/t21-,23-,24-,27-,29?;20-,21-,22-,25-,28?;20-,21-,22-,25-,27?/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-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)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-oxo-1,3-diazinan-1-yl)phenyl]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-[4-(2-oxopiperidin-1-yl)phenyl]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-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)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-oxo-1,3-diazinan-1-yl)phenyl]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-[4-(2-oxopiperidin-1-yl)phenyl]propan-2-yl]phosphonic acid has a molecular weight of 2081.28 g/mol, XLogP of 4.22, 33 rotatable bonds, 20 hydrogen bond donors, and 37 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-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)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-oxo-1,3-diazinan-1-yl)phenyl]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-[4-(2-oxopiperidin-1-yl)phenyl]propan-2-yl]phosphonic acid is sourced from PubChem (CID 160541542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).