1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-methoxyethyl]phosphonic acid

C70H103Cl4FN20O35P4S4 — CID 159458266

About 1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-methoxyethyl]phosphonic acid

1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-methoxyethyl]phosphonic acid (PubChem CID 159458266) has the molecular formula C70H103Cl4FN20O35P4S4 and a molecular weight of 2197.67 g/mol. Its IUPAC name is 1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-methoxyethyl]phosphonic acid.

Molecular Properties

• Compound Name: 1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-methoxyethyl]phosphonic acid
• PubChem CID: 159458266
• Molecular Formula: C70H103Cl4FN20O35P4S4
• Molecular Weight: 2197.67 g/mol
• Exact Mass: 2194.35
• IUPAC Name: 1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-methoxyethyl]phosphonic acid
• SMILES: CCC(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.COCC(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(CO)S(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(F)(CO)S(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C18H27ClN5O9PS.C18H27ClN5O8PS.C17H24ClFN5O9PS.C17H25ClN5O9PS/c1-32-7-13(34(27,28)29)35(30,31)8-11-15(25)16(26)18(33-11)24-17-14(22-23-24)10(6-12(19)21-17)20-9-4-2-3-5-9;1-2-11(33(27,28)29)34(30,31)7-10-13(25)14(26)17(32-10)24-8-20-12-15(21-9-5-3-4-6-9)22-18(19)23-16(12)24;18-11-5-9(20-8-3-1-2-4-8)12-15(21-11)24(23-22-12)16-14(27)13(26)10(33-16)6-35(31,32)17(19,7-25)34(28,29)30;18-11-5-9(19-8-3-1-2-4-8)13-16(20-11)23(22-21-13)17-15(26)14(25)10(32-17)7-34(30,31)12(6-24)33(27,28)29/h6,9,11,13,15-16,18,25-26H,2-5,7-8H2,1H3,(H,20,21)(H2,27,28,29);8-11,13-14,17,25-26H,2-7H2,1H3,(H,21,22,23)(H2,27,28,29);5,8,10,13-14,16,25-27H,1-4,6-7H2,(H,20,21)(H2,28,29,30);5,8,10,12,14-15,17,24-26H,1-4,6-7H2,(H,19,20)(H2,27,28,29)/t11-,13?,15-,16-,18-;10-,11?,13-,14-,17-;10-,13-,14-,16-,17?;10-,12?,14-,15-,17-/m1111/s1
• InChIKey: LUGISWHDFHGTTR-KQRKOKMYSA-N
• XLogP: -0.17
• TPSA: 837.65 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 47
• Rotatable Bonds: 33
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2197.67
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-methoxyethyl]phosphonic acid?

The IUPAC name of 1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-methoxyethyl]phosphonic acid (CID 159458266) is 1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-methoxyethyl]phosphonic acid.

What is the SMILES notation for 1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-methoxyethyl]phosphonic acid?

The canonical SMILES for 1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-methoxyethyl]phosphonic acid is CCC(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.COCC(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(CO)S(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(F)(CO)S(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of 1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-methoxyethyl]phosphonic acid?

The InChIKey is LUGISWHDFHGTTR-KQRKOKMYSA-N. The full InChI is InChI=1S/C18H27ClN5O9PS.C18H27ClN5O8PS.C17H24ClFN5O9PS.C17H25ClN5O9PS/c1-32-7-13(34(27,28)29)35(30,31)8-11-15(25)16(26)18(33-11)24-17-14(22-23-24)10(6-12(19)21-17)20-9-4-2-3-5-9;1-2-11(33(27,28)29)34(30,31)7-10-13(25)14(26)17(32-10)24-8-20-12-15(21-9-5-3-4-6-9)22-18(19)23-16(12)24;18-11-5-9(20-8-3-1-2-4-8)12-15(21-11)24(23-22-12)16-14(27)13(26)10(33-16)6-35(31,32)17(19,7-25)34(28,29)30;18-11-5-9(19-8-3-1-2-4-8)13-16(20-11)23(22-21-13)17-15(26)14(25)10(32-17)7-34(30,31)12(6-24)33(27,28)29/h6,9,11,13,15-16,18,25-26H,2-5,7-8H2,1H3,(H,20,21)(H2,27,28,29);8-11,13-14,17,25-26H,2-7H2,1H3,(H,21,22,23)(H2,27,28,29);5,8,10,13-14,16,25-27H,1-4,6-7H2,(H,20,21)(H2,28,29,30);5,8,10,12,14-15,17,24-26H,1-4,6-7H2,(H,19,20)(H2,27,28,29)/t11-,13?,15-,16-,18-;10-,11?,13-,14-,17-;10-,13-,14-,16-,17?;10-,12?,14-,15-,17-/m1111/s1.

What are the key properties of 1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-methoxyethyl]phosphonic acid?

1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-methoxyethyl]phosphonic acid has a molecular weight of 2197.67 g/mol, XLogP of -0.17, 33 rotatable bonds, 22 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-methoxyethyl]phosphonic acid is sourced from PubChem (CID 159458266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).