[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]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-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid

C57H78Cl3N22O24P3S3 — CID 165068980

About [1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]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-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]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-cyclopropylethyl]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-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid (PubChem CID 165068980) has the molecular formula C57H78Cl3N22O24P3S3 and a molecular weight of 1750.86 g/mol. Its IUPAC name is [1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]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-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid.

Molecular Properties

• Compound Name: [1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]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-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid
• PubChem CID: 165068980
• Molecular Formula: C57H78Cl3N22O24P3S3
• Molecular Weight: 1750.86 g/mol
• Exact Mass: 1748.30
• IUPAC Name: [1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]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-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid
• SMILES: O=P(O)(O)C(CC1CC1)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(Cc1ccccc1)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(c1nn[nH]n1)S(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C22H28ClN6O8PS.C19H28ClN6O8PS.C16H22ClN10O8PS/c23-22-25-19(24-13-8-4-5-9-13)16-20(26-22)29(28-27-16)21-18(31)17(30)14(37-21)11-39(35,36)15(38(32,33)34)10-12-6-2-1-3-7-12;20-19-22-16(21-10-3-1-2-4-10)13-17(23-19)26(25-24-13)18-15(28)14(27)11(34-18)8-36(32,33)12(35(29,30)31)7-9-5-6-9;17-16-19-11(18-6-3-1-2-4-6)8-13(20-16)27(26-21-8)14-10(29)9(28)7(35-14)5-37(33,34)15(36(30,31)32)12-22-24-25-23-12/h1-3,6-7,13-15,17-18,21,30-31H,4-5,8-11H2,(H,24,25,26)(H2,32,33,34);9-12,14-15,18,27-28H,1-8H2,(H,21,22,23)(H2,29,30,31);6-7,9-10,14-15,28-29H,1-5H2,(H,18,19,20)(H2,30,31,32)(H,22,23,24,25)/t14-,15?,17-,18-,21-;11-,12?,14-,15-,18-;7-,9-,10-,14-,15?/m111/s1
• InChIKey: SLBNFNIXQQXJHD-RBHJPAOGSA-N
• XLogP: 0.23
• TPSA: 684.10 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 39
• Rotatable Bonds: 26
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1750.86
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	39

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-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]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-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid?

The IUPAC name of [1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]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-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid (CID 165068980) is [1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]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-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid.

What is the SMILES notation for [1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]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-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid?

The canonical SMILES for [1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]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-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid is O=P(O)(O)C(CC1CC1)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(Cc1ccccc1)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(c1nn[nH]n1)S(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]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-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid?

The InChIKey is SLBNFNIXQQXJHD-RBHJPAOGSA-N. The full InChI is InChI=1S/C22H28ClN6O8PS.C19H28ClN6O8PS.C16H22ClN10O8PS/c23-22-25-19(24-13-8-4-5-9-13)16-20(26-22)29(28-27-16)21-18(31)17(30)14(37-21)11-39(35,36)15(38(32,33)34)10-12-6-2-1-3-7-12;20-19-22-16(21-10-3-1-2-4-10)13-17(23-19)26(25-24-13)18-15(28)14(27)11(34-18)8-36(32,33)12(35(29,30)31)7-9-5-6-9;17-16-19-11(18-6-3-1-2-4-6)8-13(20-16)27(26-21-8)14-10(29)9(28)7(35-14)5-37(33,34)15(36(30,31)32)12-22-24-25-23-12/h1-3,6-7,13-15,17-18,21,30-31H,4-5,8-11H2,(H,24,25,26)(H2,32,33,34);9-12,14-15,18,27-28H,1-8H2,(H,21,22,23)(H2,29,30,31);6-7,9-10,14-15,28-29H,1-5H2,(H,18,19,20)(H2,30,31,32)(H,22,23,24,25)/t14-,15?,17-,18-,21-;11-,12?,14-,15-,18-;7-,9-,10-,14-,15?/m111/s1.

What are the key properties of [1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]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-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]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-cyclopropylethyl]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-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid has a molecular weight of 1750.86 g/mol, XLogP of 0.23, 26 rotatable bonds, 16 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]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-phenylethyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid is sourced from PubChem (CID 165068980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).