[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]-1-fluoroethyl]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]-1-fluoro-2-hydroxyethyl]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-methoxyethyl]phosphonic acid

C55H81Cl3F2N15O26P3S3 — CID 165063885

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]-1-fluoroethyl]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]-1-fluoro-2-hydroxyethyl]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-methoxyethyl]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]-1-fluoroethyl]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]-1-fluoro-2-hydroxyethyl]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-methoxyethyl]phosphonic acid (PubChem CID 165063885) has the molecular formula C55H81Cl3F2N15O26P3S3 and a molecular weight of 1701.81 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]-1-fluoroethyl]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]-1-fluoro-2-hydroxyethyl]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-methoxyethyl]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]-1-fluoroethyl]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]-1-fluoro-2-hydroxyethyl]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-methoxyethyl]phosphonic acid
• PubChem CID: 165063885
• Molecular Formula: C55H81Cl3F2N15O26P3S3
• Molecular Weight: 1701.81 g/mol
• Exact Mass: 1699.29
• 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]-1-fluoroethyl]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]-1-fluoro-2-hydroxyethyl]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-methoxyethyl]phosphonic acid
• SMILES: CC1CCCC1Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](CS(=O)(=O)C(C)(F)P(=O)(O)O)[C@@H](O)[C@H]1O.CC1CCCC1Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](CS(=O)(=O)C(F)(CO)P(=O)(O)O)[C@@H](O)[C@H]1O.COCC(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2ncc3c(NC4CCCC4C)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C19H29ClN5O9PS.C18H26ClFN5O9PS.C18H26ClFN5O8PS/c1-9-4-3-5-11(9)22-16-10-6-21-25(17(10)24-19(20)23-16)18-15(27)14(26)12(34-18)8-36(31,32)13(7-33-2)35(28,29)30;1-8-3-2-4-10(8)22-14-9-5-21-25(15(9)24-17(19)23-14)16-13(28)12(27)11(34-16)6-36(32,33)18(20,7-26)35(29,30)31;1-8-4-3-5-10(8)22-14-9-6-21-25(15(9)24-17(19)23-14)16-13(27)12(26)11(33-16)7-35(31,32)18(2,20)34(28,29)30/h6,9,11-15,18,26-27H,3-5,7-8H2,1-2H3,(H,22,23,24)(H2,28,29,30);5,8,10-13,16,26-28H,2-4,6-7H2,1H3,(H,22,23,24)(H2,29,30,31);6,8,10-13,16,26-27H,3-5,7H2,1-2H3,(H,22,23,24)(H2,28,29,30)/t9?,11?,12-,13?,14-,15-,18-;2*8?,10?,11-,12-,13-,16-,18?/m111/s1
• InChIKey: RQMMWLYKZOHHHH-FGANAYGUSA-N
• XLogP: 1.11
• TPSA: 620.43 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 35
• Rotatable Bonds: 24
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1701.81
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	35

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]-1-fluoroethyl]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]-1-fluoro-2-hydroxyethyl]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-methoxyethyl]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]-1-fluoroethyl]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]-1-fluoro-2-hydroxyethyl]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-methoxyethyl]phosphonic acid (CID 165063885) 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]-1-fluoroethyl]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]-1-fluoro-2-hydroxyethyl]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-methoxyethyl]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]-1-fluoroethyl]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]-1-fluoro-2-hydroxyethyl]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-methoxyethyl]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]-1-fluoroethyl]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]-1-fluoro-2-hydroxyethyl]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-methoxyethyl]phosphonic acid is CC1CCCC1Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](CS(=O)(=O)C(C)(F)P(=O)(O)O)[C@@H](O)[C@H]1O.CC1CCCC1Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](CS(=O)(=O)C(F)(CO)P(=O)(O)O)[C@@H](O)[C@H]1O.COCC(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2ncc3c(NC4CCCC4C)nc(Cl)nc32)[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]-1-fluoroethyl]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]-1-fluoro-2-hydroxyethyl]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-methoxyethyl]phosphonic acid?

The InChIKey is RQMMWLYKZOHHHH-FGANAYGUSA-N. The full InChI is InChI=1S/C19H29ClN5O9PS.C18H26ClFN5O9PS.C18H26ClFN5O8PS/c1-9-4-3-5-11(9)22-16-10-6-21-25(17(10)24-19(20)23-16)18-15(27)14(26)12(34-18)8-36(31,32)13(7-33-2)35(28,29)30;1-8-3-2-4-10(8)22-14-9-5-21-25(15(9)24-17(19)23-14)16-13(28)12(27)11(34-16)6-36(32,33)18(20,7-26)35(29,30)31;1-8-4-3-5-10(8)22-14-9-6-21-25(15(9)24-17(19)23-14)16-13(27)12(26)11(33-16)7-35(31,32)18(2,20)34(28,29)30/h6,9,11-15,18,26-27H,3-5,7-8H2,1-2H3,(H,22,23,24)(H2,28,29,30);5,8,10-13,16,26-28H,2-4,6-7H2,1H3,(H,22,23,24)(H2,29,30,31);6,8,10-13,16,26-27H,3-5,7H2,1-2H3,(H,22,23,24)(H2,28,29,30)/t9?,11?,12-,13?,14-,15-,18-;2*8?,10?,11-,12-,13-,16-,18?/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]-1-fluoroethyl]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]-1-fluoro-2-hydroxyethyl]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-methoxyethyl]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]-1-fluoroethyl]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]-1-fluoro-2-hydroxyethyl]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-methoxyethyl]phosphonic acid has a molecular weight of 1701.81 g/mol, XLogP of 1.11, 24 rotatable bonds, 16 hydrogen bond donors, and 35 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]-1-fluoroethyl]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]-1-fluoro-2-hydroxyethyl]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-methoxyethyl]phosphonic acid is sourced from PubChem (CID 165063885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).