[2-acetamido-1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]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]-1-fluoroethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic acid

C54H79Cl3FN16O25P3S3 — CID 165013126

About [2-acetamido-1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]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]-1-fluoroethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic acid

[2-acetamido-1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]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]-1-fluoroethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic acid (PubChem CID 165013126) has the molecular formula C54H79Cl3FN16O25P3S3 and a molecular weight of 1666.79 g/mol. Its IUPAC name is [2-acetamido-1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]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]-1-fluoroethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic acid.

Molecular Properties

• Compound Name: [2-acetamido-1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]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]-1-fluoroethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic acid
• PubChem CID: 165013126
• Molecular Formula: C54H79Cl3FN16O25P3S3
• Molecular Weight: 1666.79 g/mol
• Exact Mass: 1664.28
• IUPAC Name: [2-acetamido-1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]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]-1-fluoroethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic acid
• SMILES: CC(=O)NCC(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.CC(C)(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.CC(F)(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C19H28ClN6O9PS.C18H27ClN5O8PS.C17H24ClFN5O8PS/c1-9(27)21-7-13(36(30,31)32)37(33,34)8-12-14(28)15(29)18(35-12)26-17-11(6-22-26)16(24-19(20)25-17)23-10-4-2-3-5-10;1-18(2,33(27,28)29)34(30,31)8-11-12(25)13(26)16(32-11)24-15-10(7-20-24)14(22-17(19)23-15)21-9-5-3-4-6-9;1-17(19,33(27,28)29)34(30,31)7-10-11(25)12(26)15(32-10)24-14-9(6-20-24)13(22-16(18)23-14)21-8-4-2-3-5-8/h6,10,12-15,18,28-29H,2-5,7-8H2,1H3,(H,21,27)(H,23,24,25)(H2,30,31,32);7,9,11-13,16,25-26H,3-6,8H2,1-2H3,(H,21,22,23)(H2,27,28,29);6,8,10-12,15,25-26H,2-5,7H2,1H3,(H,21,22,23)(H2,27,28,29)/t12-,13?,14-,15-,18-;11-,12-,13-,16-;10-,11-,12-,15-,17?/m111/s1
• InChIKey: JZTNVBKIWWIMSM-IOVSIHJFSA-N
• XLogP: 0.98
• TPSA: 620.07 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 34
• Rotatable Bonds: 23
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1666.79
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-acetamido-1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]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]-1-fluoroethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic acid?

The IUPAC name of [2-acetamido-1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]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]-1-fluoroethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic acid (CID 165013126) is [2-acetamido-1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]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]-1-fluoroethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic acid.

What is the SMILES notation for [2-acetamido-1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]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]-1-fluoroethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic acid?

The canonical SMILES for [2-acetamido-1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]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]-1-fluoroethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic acid is CC(=O)NCC(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.CC(C)(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.CC(F)(P(=O)(O)O)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 [2-acetamido-1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]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]-1-fluoroethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic acid?

The InChIKey is JZTNVBKIWWIMSM-IOVSIHJFSA-N. The full InChI is InChI=1S/C19H28ClN6O9PS.C18H27ClN5O8PS.C17H24ClFN5O8PS/c1-9(27)21-7-13(36(30,31)32)37(33,34)8-12-14(28)15(29)18(35-12)26-17-11(6-22-26)16(24-19(20)25-17)23-10-4-2-3-5-10;1-18(2,33(27,28)29)34(30,31)8-11-12(25)13(26)16(32-11)24-15-10(7-20-24)14(22-17(19)23-15)21-9-5-3-4-6-9;1-17(19,33(27,28)29)34(30,31)7-10-11(25)12(26)15(32-10)24-14-9(6-20-24)13(22-16(18)23-14)21-8-4-2-3-5-8/h6,10,12-15,18,28-29H,2-5,7-8H2,1H3,(H,21,27)(H,23,24,25)(H2,30,31,32);7,9,11-13,16,25-26H,3-6,8H2,1-2H3,(H,21,22,23)(H2,27,28,29);6,8,10-12,15,25-26H,2-5,7H2,1H3,(H,21,22,23)(H2,27,28,29)/t12-,13?,14-,15-,18-;11-,12-,13-,16-;10-,11-,12-,15-,17?/m111/s1.

What are the key properties of [2-acetamido-1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]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]-1-fluoroethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic acid?

[2-acetamido-1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]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]-1-fluoroethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic acid has a molecular weight of 1666.79 g/mol, XLogP of 0.98, 23 rotatable bonds, 16 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [2-acetamido-1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]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]-1-fluoroethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic acid is sourced from PubChem (CID 165013126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).