[1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid

C60H80Cl3F3N19O24P3S3 — CID 165056069

About [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid

[1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid (PubChem CID 165056069) has the molecular formula C60H80Cl3F3N19O24P3S3 and a molecular weight of 1803.88 g/mol. Its IUPAC name is [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid.

Molecular Properties

• Compound Name: [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid
• PubChem CID: 165056069
• Molecular Formula: C60H80Cl3F3N19O24P3S3
• Molecular Weight: 1803.88 g/mol
• Exact Mass: 1801.30
• IUPAC Name: [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid
• SMILES: CC1CCCC1Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](CS(=O)(=O)C(C(F)(F)F)P(=O)(O)O)[C@@H](O)[C@H]1O.CC1CCCC1Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](CS(=O)(=O)C(Cc2ccccc2)P(=O)(O)O)[C@@H](O)[C@H]1O.CC1CCCC1Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](CS(=O)(=O)C(c2nn[nH]n2)P(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C24H31ClN5O8PS.C18H24ClF3N5O8PS.C18H25ClN9O8PS/c1-13-6-5-9-16(13)27-21-15-11-26-30(22(15)29-24(25)28-21)23-20(32)19(31)17(38-23)12-40(36,37)18(39(33,34)35)10-14-7-3-2-4-8-14;1-7-3-2-4-9(7)24-13-8-5-23-27(14(8)26-17(19)25-13)15-12(29)11(28)10(35-15)6-37(33,34)16(18(20,21)22)36(30,31)32;1-7-3-2-4-9(7)21-13-8-5-20-28(15(8)23-18(19)22-13)16-12(30)11(29)10(36-16)6-38(34,35)17(37(31,32)33)14-24-26-27-25-14/h2-4,7-8,11,13,16-20,23,31-32H,5-6,9-10,12H2,1H3,(H,27,28,29)(H2,33,34,35);5,7,9-12,15-16,28-29H,2-4,6H2,1H3,(H,24,25,26)(H2,30,31,32);5,7,9-12,16-17,29-30H,2-4,6H2,1H3,(H,21,22,23)(H2,31,32,33)(H,24,25,26,27)/t13?,16?,17-,18?,19-,20-,23-;7?,9?,10-,11-,12-,15-,16?;7?,9?,10-,11-,12-,16-,17?/m111/s1
• InChIKey: QLAPFCLNXLRZIX-UMPMIJKVSA-N
• XLogP: 2.54
• TPSA: 645.43 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 36
• Rotatable Bonds: 24
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1803.88
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid?

The IUPAC name of [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid (CID 165056069) is [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid.

What is the SMILES notation for [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid?

The canonical SMILES for [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid is CC1CCCC1Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](CS(=O)(=O)C(C(F)(F)F)P(=O)(O)O)[C@@H](O)[C@H]1O.CC1CCCC1Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](CS(=O)(=O)C(Cc2ccccc2)P(=O)(O)O)[C@@H](O)[C@H]1O.CC1CCCC1Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](CS(=O)(=O)C(c2nn[nH]n2)P(=O)(O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid?

The InChIKey is QLAPFCLNXLRZIX-UMPMIJKVSA-N. The full InChI is InChI=1S/C24H31ClN5O8PS.C18H24ClF3N5O8PS.C18H25ClN9O8PS/c1-13-6-5-9-16(13)27-21-15-11-26-30(22(15)29-24(25)28-21)23-20(32)19(31)17(38-23)12-40(36,37)18(39(33,34)35)10-14-7-3-2-4-8-14;1-7-3-2-4-9(7)24-13-8-5-23-27(14(8)26-17(19)25-13)15-12(29)11(28)10(35-15)6-37(33,34)16(18(20,21)22)36(30,31)32;1-7-3-2-4-9(7)21-13-8-5-20-28(15(8)23-18(19)22-13)16-12(30)11(29)10(36-16)6-38(34,35)17(37(31,32)33)14-24-26-27-25-14/h2-4,7-8,11,13,16-20,23,31-32H,5-6,9-10,12H2,1H3,(H,27,28,29)(H2,33,34,35);5,7,9-12,15-16,28-29H,2-4,6H2,1H3,(H,24,25,26)(H2,30,31,32);5,7,9-12,16-17,29-30H,2-4,6H2,1H3,(H,21,22,23)(H2,31,32,33)(H,24,25,26,27)/t13?,16?,17-,18?,19-,20-,23-;7?,9?,10-,11-,12-,15-,16?;7?,9?,10-,11-,12-,16-,17?/m111/s1.

What are the key properties of [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid?

[1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid has a molecular weight of 1803.88 g/mol, XLogP of 2.54, 24 rotatable bonds, 16 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid is sourced from PubChem (CID 165056069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).