[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid

C57H74Cl3F3N19O24P3S3 — CID 165100083

About [1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-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-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid (PubChem CID 165100083) has the molecular formula C57H74Cl3F3N19O24P3S3 and a molecular weight of 1761.80 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-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-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-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid
• PubChem CID: 165100083
• Molecular Formula: C57H74Cl3F3N19O24P3S3
• Molecular Weight: 1761.80 g/mol
• Exact Mass: 1759.25
• IUPAC Name: [1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid
• SMILES: O=P(O)(O)C(C(F)(F)F)S(=O)(=O)C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(Cc1ccccc1)S(=O)(=O)C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(c1nn[nH]n1)S(=O)(=O)C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C23H29ClN5O8PS.C17H22ClF3N5O8PS.C17H23ClN9O8PS/c24-23-27-20(26-14-8-4-5-9-14)17-21(28-23)29(12-25-17)22-19(31)18(30)15(37-22)11-39(35,36)16(38(32,33)34)10-13-6-2-1-3-7-13;18-16-24-12(23-7-3-1-2-4-7)9-13(25-16)26(6-22-9)14-11(28)10(27)8(34-14)5-36(32,33)15(17(19,20)21)35(29,30)31;18-17-21-12(20-7-3-1-2-4-7)9-14(22-17)27(6-19-9)15-11(29)10(28)8(35-15)5-37(33,34)16(36(30,31)32)13-23-25-26-24-13/h1-3,6-7,12,14-16,18-19,22,30-31H,4-5,8-11H2,(H,26,27,28)(H2,32,33,34);6-8,10-11,14-15,27-28H,1-5H2,(H,23,24,25)(H2,29,30,31);6-8,10-11,15-16,28-29H,1-5H2,(H,20,21,22)(H2,30,31,32)(H,23,24,25,26)/t15-,16?,18-,19-,22-;8-,10-,11-,14-,15?;8-,10-,11-,15-,16?/m111/s1
• InChIKey: YEHNQPIOKLXFJH-IALCXYAHSA-N
• XLogP: 1.81
• TPSA: 645.43 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 36
• Rotatable Bonds: 24
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1761.80
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	36

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-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-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-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid (CID 165100083) is [1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-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-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-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-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid is O=P(O)(O)C(C(F)(F)F)S(=O)(=O)C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(Cc1ccccc1)S(=O)(=O)C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(c1nn[nH]n1)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-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid?

The InChIKey is YEHNQPIOKLXFJH-IALCXYAHSA-N. The full InChI is InChI=1S/C23H29ClN5O8PS.C17H22ClF3N5O8PS.C17H23ClN9O8PS/c24-23-27-20(26-14-8-4-5-9-14)17-21(28-23)29(12-25-17)22-19(31)18(30)15(37-22)11-39(35,36)16(38(32,33)34)10-13-6-2-1-3-7-13;18-16-24-12(23-7-3-1-2-4-7)9-13(25-16)26(6-22-9)14-11(28)10(27)8(34-14)5-36(32,33)15(17(19,20)21)35(29,30)31;18-17-21-12(20-7-3-1-2-4-7)9-14(22-17)27(6-19-9)15-11(29)10(28)8(35-15)5-37(33,34)16(36(30,31)32)13-23-25-26-24-13/h1-3,6-7,12,14-16,18-19,22,30-31H,4-5,8-11H2,(H,26,27,28)(H2,32,33,34);6-8,10-11,14-15,27-28H,1-5H2,(H,23,24,25)(H2,29,30,31);6-8,10-11,15-16,28-29H,1-5H2,(H,20,21,22)(H2,30,31,32)(H,23,24,25,26)/t15-,16?,18-,19-,22-;8-,10-,11-,14-,15?;8-,10-,11-,15-,16?/m111/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-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-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-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid has a molecular weight of 1761.80 g/mol, XLogP of 1.81, 24 rotatable bonds, 16 hydrogen bond donors, and 36 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-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid is sourced from PubChem (CID 165100083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).