1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-ethylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(1-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(2-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-propylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid

C79H126N20O33P4 — CID 159855227

About 1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-ethylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(1-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(2-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-propylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid

1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-ethylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(1-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(2-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-propylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid (PubChem CID 159855227) has the molecular formula C79H126N20O33P4 and a molecular weight of 2007.88 g/mol. Its IUPAC name is 1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-ethylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(1-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(2-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-propylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid.

Molecular Properties

• Compound Name: 1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-ethylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(1-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(2-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-propylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid
• PubChem CID: 159855227
• Molecular Formula: C79H126N20O33P4
• Molecular Weight: 2007.88 g/mol
• Exact Mass: 2006.77
• IUPAC Name: 1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-ethylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(1-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(2-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-propylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid
• SMILES: CCCc1nc(NC2CCCC2)c2cnn([C@@H]3O[C@H](COC(CO)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.CCc1nc(NC2CCCC2)c2cnn([C@@H]3O[C@H](COC(C)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.COC(C)c1nc(NC2CCCC2)c2cnn([C@@H]3O[C@H](COC(CO)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.COCCc1nc(NC2CCCC2)c2cnn([C@@H]3O[C@H](COC(CO)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/2C20H32N5O9P.C20H32N5O8P.C19H30N5O7P/c1-10(32-2)17-23-18(22-11-5-3-4-6-11)12-7-21-25(19(12)24-17)20-16(28)15(27)13(34-20)9-33-14(8-26)35(29,30)31;1-32-7-6-14-23-18(22-11-4-2-3-5-11)12-8-21-25(19(12)24-14)20-17(28)16(27)13(34-20)10-33-15(9-26)35(29,30)31;1-2-5-14-23-18(22-11-6-3-4-7-11)12-8-21-25(19(12)24-14)20-17(28)16(27)13(33-20)10-32-15(9-26)34(29,30)31;1-3-14-22-17(21-11-6-4-5-7-11)12-8-20-24(18(12)23-14)19-16(26)15(25)13(31-19)9-30-10(2)32(27,28)29/h7,10-11,13-16,20,26-28H,3-6,8-9H2,1-2H3,(H,22,23,24)(H2,29,30,31);8,11,13,15-17,20,26-28H,2-7,9-10H2,1H3,(H,22,23,24)(H2,29,30,31);8,11,13,15-17,20,26-28H,2-7,9-10H2,1H3,(H,22,23,24)(H2,29,30,31);8,10-11,13,15-16,19,25-26H,3-7,9H2,1-2H3,(H,21,22,23)(H2,27,28,29)/t10?,13-,14?,15-,16-,20-;2*13-,15?,16-,17-,20-;10?,13-,15-,16-,19-/m1111/s1
• InChIKey: NQLCNMMFMLXKBF-IVFGUJRUSA-N
• XLogP: 0.69
• TPSA: 767.47 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 45
• Rotatable Bonds: 39
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2007.88
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-ethylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(1-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(2-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-propylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid?

The IUPAC name of 1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-ethylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(1-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(2-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-propylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid (CID 159855227) is 1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-ethylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(1-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(2-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-propylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid.

What is the SMILES notation for 1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-ethylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(1-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(2-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-propylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid?

The canonical SMILES for 1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-ethylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(1-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(2-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-propylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid is CCCc1nc(NC2CCCC2)c2cnn([C@@H]3O[C@H](COC(CO)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.CCc1nc(NC2CCCC2)c2cnn([C@@H]3O[C@H](COC(C)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.COC(C)c1nc(NC2CCCC2)c2cnn([C@@H]3O[C@H](COC(CO)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.COCCc1nc(NC2CCCC2)c2cnn([C@@H]3O[C@H](COC(CO)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.

What is the InChIKey of 1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-ethylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(1-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(2-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-propylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid?

The InChIKey is NQLCNMMFMLXKBF-IVFGUJRUSA-N. The full InChI is InChI=1S/2C20H32N5O9P.C20H32N5O8P.C19H30N5O7P/c1-10(32-2)17-23-18(22-11-5-3-4-6-11)12-7-21-25(19(12)24-17)20-16(28)15(27)13(34-20)9-33-14(8-26)35(29,30)31;1-32-7-6-14-23-18(22-11-4-2-3-5-11)12-8-21-25(19(12)24-14)20-17(28)16(27)13(34-20)10-33-15(9-26)35(29,30)31;1-2-5-14-23-18(22-11-6-3-4-7-11)12-8-21-25(19(12)24-14)20-17(28)16(27)13(33-20)10-32-15(9-26)34(29,30)31;1-3-14-22-17(21-11-6-4-5-7-11)12-8-20-24(18(12)23-14)19-16(26)15(25)13(31-19)9-30-10(2)32(27,28)29/h7,10-11,13-16,20,26-28H,3-6,8-9H2,1-2H3,(H,22,23,24)(H2,29,30,31);8,11,13,15-17,20,26-28H,2-7,9-10H2,1H3,(H,22,23,24)(H2,29,30,31);8,11,13,15-17,20,26-28H,2-7,9-10H2,1H3,(H,22,23,24)(H2,29,30,31);8,10-11,13,15-16,19,25-26H,3-7,9H2,1-2H3,(H,21,22,23)(H2,27,28,29)/t10?,13-,14?,15-,16-,20-;2*13-,15?,16-,17-,20-;10?,13-,15-,16-,19-/m1111/s1.

What are the key properties of 1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-ethylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(1-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(2-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-propylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid?

1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-ethylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(1-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(2-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-propylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid has a molecular weight of 2007.88 g/mol, XLogP of 0.69, 39 rotatable bonds, 23 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-ethylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(1-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(2-methoxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-propylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid is sourced from PubChem (CID 159855227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).