[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid

C67H98Cl4F3N23O34P4S4 — CID 165050154

About [1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid

[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid (PubChem CID 165050154) has the molecular formula C67H98Cl4F3N23O34P4S4 and a molecular weight of 2220.62 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]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]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]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid
• PubChem CID: 165050154
• Molecular Formula: C67H98Cl4F3N23O34P4S4
• Molecular Weight: 2220.62 g/mol
• Exact Mass: 2217.32
• IUPAC Name: [1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid
• SMILES: CC(O)C(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.CCC(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(C(F)(F)F)S(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(CO)S(=O)(=O)C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C17H26ClN6O9PS.C17H26ClN6O8PS.C17H25ClN5O9PS.C16H21ClF3N6O8PS/c1-7(25)16(34(28,29)30)35(31,32)6-9-11(26)12(27)15(33-9)24-14-10(22-23-24)13(20-17(18)21-14)19-8-4-2-3-5-8;1-2-10(33(27,28)29)34(30,31)7-9-12(25)13(26)16(32-9)24-15-11(22-23-24)14(20-17(18)21-15)19-8-5-3-4-6-8;18-17-21-14(20-8-3-1-2-4-8)11-15(22-17)23(7-19-11)16-13(26)12(25)9(32-16)6-34(30,31)10(5-24)33(27,28)29;17-15-22-11(21-6-3-1-2-4-6)8-12(23-15)26(25-24-8)13-10(28)9(27)7(34-13)5-36(32,33)14(16(18,19)20)35(29,30)31/h7-9,11-12,15-16,25-27H,2-6H2,1H3,(H,19,20,21)(H2,28,29,30);8-10,12-13,16,25-26H,2-7H2,1H3,(H,19,20,21)(H2,27,28,29);7-10,12-13,16,24-26H,1-6H2,(H,20,21,22)(H2,27,28,29);6-7,9-10,13-14,27-28H,1-5H2,(H,21,22,23)(H2,29,30,31)/t7?,9-,11-,12-,15-,16?;2*9-,10?,12-,13-,16-;7-,9-,10-,13-,14?/m1111/s1
• InChIKey: PNPISMFBVJAMLO-BZVJAGMJSA-N
• XLogP: -0.98
• TPSA: 867.09 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 49
• Rotatable Bonds: 31
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2220.62
LogP ≤ 5	-0.98
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	49

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-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]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]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid (CID 165050154) is [1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-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-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]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]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid is CC(O)C(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.CCC(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(C(F)(F)F)S(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(CO)S(=O)(=O)C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(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]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid?

The InChIKey is PNPISMFBVJAMLO-BZVJAGMJSA-N. The full InChI is InChI=1S/C17H26ClN6O9PS.C17H26ClN6O8PS.C17H25ClN5O9PS.C16H21ClF3N6O8PS/c1-7(25)16(34(28,29)30)35(31,32)6-9-11(26)12(27)15(33-9)24-14-10(22-23-24)13(20-17(18)21-14)19-8-4-2-3-5-8;1-2-10(33(27,28)29)34(30,31)7-9-12(25)13(26)16(32-9)24-15-11(22-23-24)14(20-17(18)21-15)19-8-5-3-4-6-8;18-17-21-14(20-8-3-1-2-4-8)11-15(22-17)23(7-19-11)16-13(26)12(25)9(32-16)6-34(30,31)10(5-24)33(27,28)29;17-15-22-11(21-6-3-1-2-4-6)8-12(23-15)26(25-24-8)13-10(28)9(27)7(34-13)5-36(32,33)14(16(18,19)20)35(29,30)31/h7-9,11-12,15-16,25-27H,2-6H2,1H3,(H,19,20,21)(H2,28,29,30);8-10,12-13,16,25-26H,2-7H2,1H3,(H,19,20,21)(H2,27,28,29);7-10,12-13,16,24-26H,1-6H2,(H,20,21,22)(H2,27,28,29);6-7,9-10,13-14,27-28H,1-5H2,(H,21,22,23)(H2,29,30,31)/t7?,9-,11-,12-,15-,16?;2*9-,10?,12-,13-,16-;7-,9-,10-,13-,14?/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]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid?

[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid has a molecular weight of 2220.62 g/mol, XLogP of -0.98, 31 rotatable bonds, 22 hydrogen bond donors, and 49 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]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid is sourced from PubChem (CID 165050154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).