[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-ethylsulfonylmethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methylsulfonylmethyl]phosphonic acid

C90H135Cl5N25O44P5S4 — CID 160762716

About [1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-ethylsulfonylmethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methylsulfonylmethyl]phosphonic acid

[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-ethylsulfonylmethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methylsulfonylmethyl]phosphonic acid (PubChem CID 160762716) has the molecular formula C90H135Cl5N25O44P5S4 and a molecular weight of 2731.60 g/mol. Its IUPAC name is [1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-ethylsulfonylmethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methylsulfonylmethyl]phosphonic acid.

Molecular Properties

• Compound Name: [1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-ethylsulfonylmethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methylsulfonylmethyl]phosphonic acid
• PubChem CID: 160762716
• Molecular Formula: C90H135Cl5N25O44P5S4
• Molecular Weight: 2731.60 g/mol
• Exact Mass: 2727.51
• IUPAC Name: [1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-ethylsulfonylmethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methylsulfonylmethyl]phosphonic acid
• SMILES: CCS(=O)(=O)C(OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CCS(=O)(=O)CC(OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CS(=O)(=O)C(OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CS(=O)(=O)CC(OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.O=P(O)(O)C(CCO)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C19H29ClN5O9PS.2C18H27ClN5O9PS.C18H27ClN5O8P.C17H25ClN5O9PS/c1-2-36(31,32)8-12(35(28,29)30)33-7-11-14(26)15(27)18(34-11)25-9-21-13-16(22-10-5-3-4-6-10)23-19(20)24-17(13)25;1-35(30,31)7-11(34(27,28)29)32-6-10-13(25)14(26)17(33-10)24-8-20-12-15(21-9-4-2-3-5-9)22-18(19)23-16(12)24;1-2-35(30,31)18(34(27,28)29)32-7-10-12(25)13(26)16(33-10)24-8-20-11-14(21-9-5-3-4-6-9)22-17(19)23-15(11)24;19-18-22-15(21-9-3-1-2-4-9)12-16(23-18)24(8-20-12)17-14(27)13(26)10(32-17)7-31-11(5-6-25)33(28,29)30;1-34(29,30)17(33(26,27)28)31-6-9-11(24)12(25)15(32-9)23-7-19-10-13(20-8-4-2-3-5-8)21-16(18)22-14(10)23/h9-12,14-15,18,26-27H,2-8H2,1H3,(H,22,23,24)(H2,28,29,30);8-11,13-14,17,25-26H,2-7H2,1H3,(H,21,22,23)(H2,27,28,29);8-10,12-13,16,18,25-26H,2-7H2,1H3,(H,21,22,23)(H2,27,28,29);8-11,13-14,17,25-27H,1-7H2,(H,21,22,23)(H2,28,29,30);7-9,11-12,15,17,24-25H,2-6H2,1H3,(H,20,21,22)(H2,26,27,28)/t11-,12?,14-,15-,18-;10-,11?,13-,14-,17-;10-,12-,13-,16-,18?;10-,11?,13-,14-,17-;9-,11-,12-,15-,17?/m11111/s1
• InChIKey: RYGUZLZZJODHFB-ACNMSVGESA-N
• XLogP: 1.12
• TPSA: 1017.19 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 59
• Rotatable Bonds: 45
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2731.60
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	59

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-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-ethylsulfonylmethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methylsulfonylmethyl]phosphonic acid?

The IUPAC name of [1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-ethylsulfonylmethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methylsulfonylmethyl]phosphonic acid (CID 160762716) is [1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-ethylsulfonylmethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methylsulfonylmethyl]phosphonic acid.

What is the SMILES notation for [1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-ethylsulfonylmethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methylsulfonylmethyl]phosphonic acid?

The canonical SMILES for [1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-ethylsulfonylmethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methylsulfonylmethyl]phosphonic acid is CCS(=O)(=O)C(OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CCS(=O)(=O)CC(OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CS(=O)(=O)C(OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CS(=O)(=O)CC(OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.O=P(O)(O)C(CCO)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-ethylsulfonylmethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methylsulfonylmethyl]phosphonic acid?

The InChIKey is RYGUZLZZJODHFB-ACNMSVGESA-N. The full InChI is InChI=1S/C19H29ClN5O9PS.2C18H27ClN5O9PS.C18H27ClN5O8P.C17H25ClN5O9PS/c1-2-36(31,32)8-12(35(28,29)30)33-7-11-14(26)15(27)18(34-11)25-9-21-13-16(22-10-5-3-4-6-10)23-19(20)24-17(13)25;1-35(30,31)7-11(34(27,28)29)32-6-10-13(25)14(26)17(33-10)24-8-20-12-15(21-9-4-2-3-5-9)22-18(19)23-16(12)24;1-2-35(30,31)18(34(27,28)29)32-7-10-12(25)13(26)16(33-10)24-8-20-11-14(21-9-5-3-4-6-9)22-17(19)23-15(11)24;19-18-22-15(21-9-3-1-2-4-9)12-16(23-18)24(8-20-12)17-14(27)13(26)10(32-17)7-31-11(5-6-25)33(28,29)30;1-34(29,30)17(33(26,27)28)31-6-9-11(24)12(25)15(32-9)23-7-19-10-13(20-8-4-2-3-5-8)21-16(18)22-14(10)23/h9-12,14-15,18,26-27H,2-8H2,1H3,(H,22,23,24)(H2,28,29,30);8-11,13-14,17,25-26H,2-7H2,1H3,(H,21,22,23)(H2,27,28,29);8-10,12-13,16,18,25-26H,2-7H2,1H3,(H,21,22,23)(H2,27,28,29);8-11,13-14,17,25-27H,1-7H2,(H,21,22,23)(H2,28,29,30);7-9,11-12,15,17,24-25H,2-6H2,1H3,(H,20,21,22)(H2,26,27,28)/t11-,12?,14-,15-,18-;10-,11?,13-,14-,17-;10-,12-,13-,16-,18?;10-,11?,13-,14-,17-;9-,11-,12-,15-,17?/m11111/s1.

What are the key properties of [1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-ethylsulfonylmethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methylsulfonylmethyl]phosphonic acid?

[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-ethylsulfonylmethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methylsulfonylmethyl]phosphonic acid has a molecular weight of 2731.60 g/mol, XLogP of 1.12, 45 rotatable bonds, 26 hydrogen bond donors, and 59 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-ethylsulfonylmethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methylsulfonylmethyl]phosphonic acid is sourced from PubChem (CID 160762716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).