[1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)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-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid

C54H74Cl3F3N19O24P3S3 — CID 165087855

About [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)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-(cyclopentylamino)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-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)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-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid (PubChem CID 165087855) has the molecular formula C54H74Cl3F3N19O24P3S3 and a molecular weight of 1725.77 g/mol. Its IUPAC name is [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)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-(cyclopentylamino)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-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)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-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid
• PubChem CID: 165087855
• Molecular Formula: C54H74Cl3F3N19O24P3S3
• Molecular Weight: 1725.77 g/mol
• Exact Mass: 1723.25
• IUPAC Name: [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)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-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid
• SMILES: O=P(O)(O)C(C(F)(F)F)S(=O)(=O)C[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(CC1CC1)S(=O)(=O)C[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(c1nn[nH]n1)S(=O)(=O)C[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C20H29ClN5O8PS.C17H22ClF3N5O8PS.C17H23ClN9O8PS/c21-20-24-17(23-11-3-1-2-4-11)12-8-22-26(18(12)25-20)19-16(28)15(27)13(34-19)9-36(32,33)14(35(29,30)31)7-10-5-6-10;18-16-24-12(23-7-3-1-2-4-7)8-5-22-26(13(8)25-16)14-11(28)10(27)9(34-14)6-36(32,33)15(17(19,20)21)35(29,30)31;18-17-21-12(20-7-3-1-2-4-7)8-5-19-27(14(8)22-17)15-11(29)10(28)9(35-15)6-37(33,34)16(36(30,31)32)13-23-25-26-24-13/h8,10-11,13-16,19,27-28H,1-7,9H2,(H,23,24,25)(H2,29,30,31);5,7,9-11,14-15,27-28H,1-4,6H2,(H,23,24,25)(H2,29,30,31);5,7,9-11,15-16,28-29H,1-4,6H2,(H,20,21,22)(H2,30,31,32)(H,23,24,25,26)/t13-,14?,15-,16-,19-;9-,10-,11-,14-,15?;9-,10-,11-,15-,16?/m111/s1
• InChIKey: WESRUQSADAUEPG-IWLJKXIESA-N
• XLogP: 1.36
• TPSA: 645.43 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 36
• Rotatable Bonds: 24
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1725.77
LogP ≤ 5	1.36
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-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)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-(cyclopentylamino)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-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)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-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid (CID 165087855) is [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)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-(cyclopentylamino)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-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)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-(cyclopentylamino)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-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)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-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid is O=P(O)(O)C(C(F)(F)F)S(=O)(=O)C[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(CC1CC1)S(=O)(=O)C[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(c1nn[nH]n1)S(=O)(=O)C[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)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-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid?

The InChIKey is WESRUQSADAUEPG-IWLJKXIESA-N. The full InChI is InChI=1S/C20H29ClN5O8PS.C17H22ClF3N5O8PS.C17H23ClN9O8PS/c21-20-24-17(23-11-3-1-2-4-11)12-8-22-26(18(12)25-20)19-16(28)15(27)13(34-19)9-36(32,33)14(35(29,30)31)7-10-5-6-10;18-16-24-12(23-7-3-1-2-4-7)8-5-22-26(13(8)25-16)14-11(28)10(27)9(34-14)6-36(32,33)15(17(19,20)21)35(29,30)31;18-17-21-12(20-7-3-1-2-4-7)8-5-19-27(14(8)22-17)15-11(29)10(28)9(35-15)6-37(33,34)16(36(30,31)32)13-23-25-26-24-13/h8,10-11,13-16,19,27-28H,1-7,9H2,(H,23,24,25)(H2,29,30,31);5,7,9-11,14-15,27-28H,1-4,6H2,(H,23,24,25)(H2,29,30,31);5,7,9-11,15-16,28-29H,1-4,6H2,(H,20,21,22)(H2,30,31,32)(H,23,24,25,26)/t13-,14?,15-,16-,19-;9-,10-,11-,14-,15?;9-,10-,11-,15-,16?/m111/s1.

What are the key properties of [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)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-(cyclopentylamino)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-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)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-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid has a molecular weight of 1725.77 g/mol, XLogP of 1.36, 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-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)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-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid is sourced from PubChem (CID 165087855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).