[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-[(3-methylphenyl)methylamino]triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

C80H109Cl5N25O36P5S — CID 159913131

About [(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-[(3-methylphenyl)methylamino]triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-[(3-methylphenyl)methylamino]triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 159913131) has the molecular formula C80H109Cl5N25O36P5S and a molecular weight of 2361.09 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-[(3-methylphenyl)methylamino]triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-[(3-methylphenyl)methylamino]triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
• PubChem CID: 159913131
• Molecular Formula: C80H109Cl5N25O36P5S
• Molecular Weight: 2361.09 g/mol
• Exact Mass: 2357.43
• IUPAC Name: [(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-[(3-methylphenyl)methylamino]triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
• SMILES: Cc1cccc(CNc2cc(Cl)nc3c2nnn3[C@@H]2O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]2O)c1.O=P(O)(O)COC[C@H]1O[C@@H](n2nnc3c(NC4CCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)COC[C@H]1O[C@@H](n2nnc3c(NCC4CC4)cc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)COC[C@H]1O[C@@H](n2nnc3c(NCC4CCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CS(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NCC4CC4)cc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C19H23ClN5O7P.C16H23ClN5O7P.C15H21ClN5O8PS.2C15H21ClN5O7P/c1-10-3-2-4-11(5-10)7-21-12-6-14(20)22-18-15(12)23-24-25(18)19-17(27)16(26)13(32-19)8-31-9-33(28,29)30;17-11-4-9(18-5-8-2-1-3-8)12-15(19-11)22(21-20-12)16-14(24)13(23)10(29-16)6-28-7-30(25,26)27;16-10-3-8(17-4-7-1-2-7)11-14(18-10)21(20-19-11)15-13(23)12(22)9(29-15)5-31(27,28)6-30(24,25)26;16-10-3-8(17-4-7-1-2-7)11-14(18-10)21(20-19-11)15-13(23)12(22)9(28-15)5-27-6-29(24,25)26;16-10-4-8(17-7-2-1-3-7)11-14(18-10)21(20-19-11)15-13(23)12(22)9(28-15)5-27-6-29(24,25)26/h2-6,13,16-17,19,26-27H,7-9H2,1H3,(H,21,22)(H2,28,29,30);4,8,10,13-14,16,23-24H,1-3,5-7H2,(H,18,19)(H2,25,26,27);3,7,9,12-13,15,22-23H,1-2,4-6H2,(H,17,18)(H2,24,25,26);3,7,9,12-13,15,22-23H,1-2,4-6H2,(H,17,18)(H2,24,25,26);4,7,9,12-13,15,22-23H,1-3,5-6H2,(H,17,18)(H2,24,25,26)/t13-,16-,17-,19-;10-,13-,14-,16-;3*9-,12-,13-,15-/m11111/s1
• InChIKey: NXKXXBHZZHYFRT-YAYYOBQGSA-N
• XLogP: 1.39
• TPSA: 885.31 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 51
• Rotatable Bonds: 39
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2361.09
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	51

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 [(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-[(3-methylphenyl)methylamino]triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?

The IUPAC name of [(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-[(3-methylphenyl)methylamino]triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (CID 159913131) is [(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-[(3-methylphenyl)methylamino]triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.

What is the SMILES notation for [(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-[(3-methylphenyl)methylamino]triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?

The canonical SMILES for [(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-[(3-methylphenyl)methylamino]triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is Cc1cccc(CNc2cc(Cl)nc3c2nnn3[C@@H]2O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]2O)c1.O=P(O)(O)COC[C@H]1O[C@@H](n2nnc3c(NC4CCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)COC[C@H]1O[C@@H](n2nnc3c(NCC4CC4)cc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)COC[C@H]1O[C@@H](n2nnc3c(NCC4CCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CS(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NCC4CC4)cc(Cl)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-[(3-methylphenyl)methylamino]triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?

The InChIKey is NXKXXBHZZHYFRT-YAYYOBQGSA-N. The full InChI is InChI=1S/C19H23ClN5O7P.C16H23ClN5O7P.C15H21ClN5O8PS.2C15H21ClN5O7P/c1-10-3-2-4-11(5-10)7-21-12-6-14(20)22-18-15(12)23-24-25(18)19-17(27)16(26)13(32-19)8-31-9-33(28,29)30;17-11-4-9(18-5-8-2-1-3-8)12-15(19-11)22(21-20-12)16-14(24)13(23)10(29-16)6-28-7-30(25,26)27;16-10-3-8(17-4-7-1-2-7)11-14(18-10)21(20-19-11)15-13(23)12(22)9(29-15)5-31(27,28)6-30(24,25)26;16-10-3-8(17-4-7-1-2-7)11-14(18-10)21(20-19-11)15-13(23)12(22)9(28-15)5-27-6-29(24,25)26;16-10-4-8(17-7-2-1-3-7)11-14(18-10)21(20-19-11)15-13(23)12(22)9(28-15)5-27-6-29(24,25)26/h2-6,13,16-17,19,26-27H,7-9H2,1H3,(H,21,22)(H2,28,29,30);4,8,10,13-14,16,23-24H,1-3,5-7H2,(H,18,19)(H2,25,26,27);3,7,9,12-13,15,22-23H,1-2,4-6H2,(H,17,18)(H2,24,25,26);3,7,9,12-13,15,22-23H,1-2,4-6H2,(H,17,18)(H2,24,25,26);4,7,9,12-13,15,22-23H,1-3,5-6H2,(H,17,18)(H2,24,25,26)/t13-,16-,17-,19-;10-,13-,14-,16-;3*9-,12-,13-,15-/m11111/s1.

What are the key properties of [(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-[(3-methylphenyl)methylamino]triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?

[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-[(3-methylphenyl)methylamino]triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 2361.09 g/mol, XLogP of 1.39, 39 rotatable bonds, 25 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid;[(2R,3S,4R,5R)-5-[5-chloro-7-[(3-methylphenyl)methylamino]triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 159913131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).