bis([(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid);[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3R,4S,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid

C81H114Cl5F3N25O32P5 — CID 159433240

About bis([(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid);[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3R,4S,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid

bis([(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid);[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3R,4S,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 159433240) has the molecular formula C81H114Cl5F3N25O32P5 and a molecular weight of 2339.08 g/mol. Its IUPAC name is bis([(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid);[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3R,4S,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid.

Molecular Properties

• Compound Name: bis([(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid);[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3R,4S,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid
• PubChem CID: 159433240
• Molecular Formula: C81H114Cl5F3N25O32P5
• Molecular Weight: 2339.08 g/mol
• Exact Mass: 2335.51
• IUPAC Name: bis([(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid);[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3R,4S,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid
• SMILES: CN(c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COCP(=O)(O)O)[C@@H](O)[C@@H]1F)C1CCCC1.O=P(O)(O)COC[C@H]1O[C@@H](n2cc3c(NC4CCCC4)nc(Cl)nc3n2)[C@H](O)[C@@H]1O.O=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@@H](F)[C@@H]1O.O=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@@H](F)[C@@H]1O.O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C17H24ClFN5O6P.2C16H22ClFN5O6P.2C16H23ClN5O7P/c1-23(9-4-2-3-5-9)14-12-15(22-17(18)21-14)24(7-20-12)16-11(19)13(25)10(30-16)6-29-8-31(26,27)28;2*17-16-21-13(20-8-3-1-2-4-8)11-14(22-16)23(6-19-11)15-10(18)12(24)9(29-15)5-28-7-30(25,26)27;17-16-19-13(18-8-3-1-2-4-8)9-5-22(21-14(9)20-16)15-12(24)11(23)10(29-15)6-28-7-30(25,26)27;17-16-20-13(19-8-3-1-2-4-8)9-5-18-22(14(9)21-16)15-12(24)11(23)10(29-15)6-28-7-30(25,26)27/h7,9-11,13,16,25H,2-6,8H2,1H3,(H2,26,27,28);2*6,8-10,12,15,24H,1-5,7H2,(H,20,21,22)(H2,25,26,27);5,8,10-12,15,23-24H,1-4,6-7H2,(H2,25,26,27)(H,18,19,20,21);5,8,10-12,15,23-24H,1-4,6-7H2,(H,19,20,21)(H2,25,26,27)/t10-,11+,13-,16-;2*9-,10+,12-,15-;2*10-,11-,12-,15-/m11111/s1
• InChIKey: LRGCBYCYTCJNAN-BVESSDPYSA-N
• XLogP: 5.98
• TPSA: 790.92 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 47
• Rotatable Bonds: 35
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2339.08
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis([(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid);[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3R,4S,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid?

The IUPAC name of bis([(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid);[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3R,4S,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid (CID 159433240) is bis([(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid);[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3R,4S,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid.

What is the SMILES notation for bis([(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid);[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3R,4S,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid?

The canonical SMILES for bis([(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid);[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3R,4S,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid is CN(c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COCP(=O)(O)O)[C@@H](O)[C@@H]1F)C1CCCC1.O=P(O)(O)COC[C@H]1O[C@@H](n2cc3c(NC4CCCC4)nc(Cl)nc3n2)[C@H](O)[C@@H]1O.O=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@@H](F)[C@@H]1O.O=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@@H](F)[C@@H]1O.O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of bis([(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid);[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3R,4S,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid?

The InChIKey is LRGCBYCYTCJNAN-BVESSDPYSA-N. The full InChI is InChI=1S/C17H24ClFN5O6P.2C16H22ClFN5O6P.2C16H23ClN5O7P/c1-23(9-4-2-3-5-9)14-12-15(22-17(18)21-14)24(7-20-12)16-11(19)13(25)10(30-16)6-29-8-31(26,27)28;2*17-16-21-13(20-8-3-1-2-4-8)11-14(22-16)23(6-19-11)15-10(18)12(24)9(29-15)5-28-7-30(25,26)27;17-16-19-13(18-8-3-1-2-4-8)9-5-22(21-14(9)20-16)15-12(24)11(23)10(29-15)6-28-7-30(25,26)27;17-16-20-13(19-8-3-1-2-4-8)9-5-18-22(14(9)21-16)15-12(24)11(23)10(29-15)6-28-7-30(25,26)27/h7,9-11,13,16,25H,2-6,8H2,1H3,(H2,26,27,28);2*6,8-10,12,15,24H,1-5,7H2,(H,20,21,22)(H2,25,26,27);5,8,10-12,15,23-24H,1-4,6-7H2,(H2,25,26,27)(H,18,19,20,21);5,8,10-12,15,23-24H,1-4,6-7H2,(H,19,20,21)(H2,25,26,27)/t10-,11+,13-,16-;2*9-,10+,12-,15-;2*10-,11-,12-,15-/m11111/s1.

What are the key properties of bis([(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid);[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3R,4S,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid?

bis([(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid);[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3R,4S,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 2339.08 g/mol, XLogP of 5.98, 35 rotatable bonds, 21 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for bis([(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid);[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3R,4S,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 159433240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).