[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]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]-2-hydroxyethyl]phosphonic acid

C53H79Cl3N15O26P3S3 — CID 165074203

About [1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]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]-2-hydroxyethyl]phosphonic acid

[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]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]-2-hydroxyethyl]phosphonic acid (PubChem CID 165074203) has the molecular formula C53H79Cl3N15O26P3S3 and a molecular weight of 1637.78 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-hydroxypropyl]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]-2-hydroxyethyl]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-hydroxypropyl]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]-2-hydroxyethyl]phosphonic acid
• PubChem CID: 165074203
• Molecular Formula: C53H79Cl3N15O26P3S3
• Molecular Weight: 1637.78 g/mol
• Exact Mass: 1635.28
• IUPAC Name: [1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]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]-2-hydroxyethyl]phosphonic acid
• SMILES: CC(O)C(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.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.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
• InChI: InChI=1S/C18H27ClN5O9PS.C18H27ClN5O8PS.C17H25ClN5O9PS/c1-8(25)17(34(28,29)30)35(31,32)6-10-12(26)13(27)16(33-10)24-7-20-11-14(21-9-4-2-3-5-9)22-18(19)23-15(11)24;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(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/h7-10,12-13,16-17,25-27H,2-6H2,1H3,(H,21,22,23)(H2,28,29,30);8-11,13-14,17,25-26H,2-7H2,1H3,(H,21,22,23)(H2,27,28,29);5,8,10,12,14-15,17,24-26H,1-4,6-7H2,(H,19,20)(H2,27,28,29)/t8?,10-,12-,13-,16-,17?;10-,11?,13-,14-,17-;10-,12?,14-,15-,17-/m111/s1
• InChIKey: UAMNDYIMKVZUSR-QRJNGOCDSA-N
• XLogP: -0.10
• TPSA: 631.43 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 35
• Rotatable Bonds: 24
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1637.78
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	35

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]-2-hydroxypropyl]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]-2-hydroxyethyl]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-hydroxypropyl]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]-2-hydroxyethyl]phosphonic acid (CID 165074203) is [1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]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]-2-hydroxyethyl]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-hydroxypropyl]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]-2-hydroxyethyl]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-hydroxypropyl]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]-2-hydroxyethyl]phosphonic acid is CC(O)C(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.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.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.

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-hydroxypropyl]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]-2-hydroxyethyl]phosphonic acid?

The InChIKey is UAMNDYIMKVZUSR-QRJNGOCDSA-N. The full InChI is InChI=1S/C18H27ClN5O9PS.C18H27ClN5O8PS.C17H25ClN5O9PS/c1-8(25)17(34(28,29)30)35(31,32)6-10-12(26)13(27)16(33-10)24-7-20-11-14(21-9-4-2-3-5-9)22-18(19)23-15(11)24;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(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/h7-10,12-13,16-17,25-27H,2-6H2,1H3,(H,21,22,23)(H2,28,29,30);8-11,13-14,17,25-26H,2-7H2,1H3,(H,21,22,23)(H2,27,28,29);5,8,10,12,14-15,17,24-26H,1-4,6-7H2,(H,19,20)(H2,27,28,29)/t8?,10-,12-,13-,16-,17?;10-,11?,13-,14-,17-;10-,12?,14-,15-,17-/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-hydroxypropyl]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]-2-hydroxyethyl]phosphonic acid?

[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]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]-2-hydroxyethyl]phosphonic acid has a molecular weight of 1637.78 g/mol, XLogP of -0.10, 24 rotatable bonds, 17 hydrogen bond donors, and 35 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-hydroxypropyl]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]-2-hydroxyethyl]phosphonic acid is sourced from PubChem (CID 165074203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).