[2-acetamido-1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic 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

C56H83Cl3N17O25P3S3 — CID 164993271

About [2-acetamido-1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic 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

[2-acetamido-1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic 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 (PubChem CID 164993271) has the molecular formula C56H83Cl3N17O25P3S3 and a molecular weight of 1689.86 g/mol. Its IUPAC name is [2-acetamido-1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic 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.

Molecular Properties

• Compound Name: [2-acetamido-1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic 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
• PubChem CID: 164993271
• Molecular Formula: C56H83Cl3N17O25P3S3
• Molecular Weight: 1689.86 g/mol
• Exact Mass: 1687.32
• IUPAC Name: [2-acetamido-1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic 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
• SMILES: CC(=O)NCC(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O.CC(C)(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O.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
• InChI: InChI=1S/C19H28ClN6O9PS.C19H28ClN6O8PS.C18H27ClN5O8PS/c1-9(27)21-7-14(36(30,31)32)37(33,34)8-12-16(28)17(29)19(35-12)26-18-15(24-25-26)11(6-13(20)23-18)22-10-4-2-3-5-10;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;1-18(2,33(27,28)29)34(30,31)8-11-14(25)15(26)17(32-11)24-16-13(22-23-24)10(7-12(19)21-16)20-9-5-3-4-6-9/h6,10,12,14,16-17,19,28-29H,2-5,7-8H2,1H3,(H,21,27)(H,22,23)(H2,30,31,32);9-12,14-15,18,27-28H,1-8H2,(H,21,22,23)(H2,29,30,31);7,9,11,14-15,17,25-26H,3-6,8H2,1-2H3,(H,20,21)(H2,27,28,29)/t12-,14?,16-,17-,19-;11-,12?,14-,15-,18-;11-,14-,15-,17-/m111/s1
• InChIKey: HEBQTDPTUKBLIL-CYFTZTLPSA-N
• XLogP: 0.86
• TPSA: 632.96 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 35
• Rotatable Bonds: 25
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1689.86
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	16
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 [2-acetamido-1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic 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?

The IUPAC name of [2-acetamido-1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic 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 (CID 164993271) is [2-acetamido-1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic 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.

What is the SMILES notation for [2-acetamido-1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic 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?

The canonical SMILES for [2-acetamido-1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic 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 is CC(=O)NCC(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O.CC(C)(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O.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.

What is the InChIKey of [2-acetamido-1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic 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?

The InChIKey is HEBQTDPTUKBLIL-CYFTZTLPSA-N. The full InChI is InChI=1S/C19H28ClN6O9PS.C19H28ClN6O8PS.C18H27ClN5O8PS/c1-9(27)21-7-14(36(30,31)32)37(33,34)8-12-16(28)17(29)19(35-12)26-18-15(24-25-26)11(6-13(20)23-18)22-10-4-2-3-5-10;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;1-18(2,33(27,28)29)34(30,31)8-11-14(25)15(26)17(32-11)24-16-13(22-23-24)10(7-12(19)21-16)20-9-5-3-4-6-9/h6,10,12,14,16-17,19,28-29H,2-5,7-8H2,1H3,(H,21,27)(H,22,23)(H2,30,31,32);9-12,14-15,18,27-28H,1-8H2,(H,21,22,23)(H2,29,30,31);7,9,11,14-15,17,25-26H,3-6,8H2,1-2H3,(H,20,21)(H2,27,28,29)/t12-,14?,16-,17-,19-;11-,12?,14-,15-,18-;11-,14-,15-,17-/m111/s1.

What are the key properties of [2-acetamido-1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic 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?

[2-acetamido-1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic 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 has a molecular weight of 1689.86 g/mol, XLogP of 0.86, 25 rotatable bonds, 16 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [2-acetamido-1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic 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 is sourced from PubChem (CID 164993271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).