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

C51H76Cl3FN19O25P3S3 — CID 165001988

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

[2-acetamido-1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]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]-1-fluoroethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic acid (PubChem CID 165001988) has the molecular formula C51H76Cl3FN19O25P3S3 and a molecular weight of 1669.76 g/mol. Its IUPAC name is [2-acetamido-1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]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]-1-fluoroethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic acid.

Molecular Properties

• Compound Name: [2-acetamido-1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]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]-1-fluoroethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic acid
• PubChem CID: 165001988
• Molecular Formula: C51H76Cl3FN19O25P3S3
• Molecular Weight: 1669.76 g/mol
• Exact Mass: 1667.27
• IUPAC Name: [2-acetamido-1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]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]-1-fluoroethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic acid
• SMILES: CC(=O)NCC(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)nc(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)nc(Cl)nc32)[C@H](O)[C@@H]1O.CC(F)(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C18H27ClN7O9PS.C17H26ClN6O8PS.C16H23ClFN6O8PS/c1-8(27)20-6-11(36(30,31)32)37(33,34)7-10-13(28)14(29)17(35-10)26-16-12(24-25-26)15(22-18(19)23-16)21-9-4-2-3-5-9;1-17(2,33(27,28)29)34(30,31)7-9-11(25)12(26)15(32-9)24-14-10(22-23-24)13(20-16(18)21-14)19-8-5-3-4-6-8;1-16(18,33(27,28)29)34(30,31)6-8-10(25)11(26)14(32-8)24-13-9(22-23-24)12(20-15(17)21-13)19-7-4-2-3-5-7/h9-11,13-14,17,28-29H,2-7H2,1H3,(H,20,27)(H,21,22,23)(H2,30,31,32);8-9,11-12,15,25-26H,3-7H2,1-2H3,(H,19,20,21)(H2,27,28,29);7-8,10-11,14,25-26H,2-6H2,1H3,(H,19,20,21)(H2,27,28,29)/t10-,11?,13-,14-,17-;9-,11-,12-,15-;8-,10-,11-,14-,16?/m111/s1
• InChIKey: IJSZOEWSVKHJFE-USTIDBTQSA-N
• XLogP: -0.84
• TPSA: 658.74 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 37
• Rotatable Bonds: 23
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1669.76
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'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-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]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]-1-fluoroethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic acid?

The IUPAC name of [2-acetamido-1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]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]-1-fluoroethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic acid (CID 165001988) is [2-acetamido-1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]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]-1-fluoroethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic acid.

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

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

The InChIKey is IJSZOEWSVKHJFE-USTIDBTQSA-N. The full InChI is InChI=1S/C18H27ClN7O9PS.C17H26ClN6O8PS.C16H23ClFN6O8PS/c1-8(27)20-6-11(36(30,31)32)37(33,34)7-10-13(28)14(29)17(35-10)26-16-12(24-25-26)15(22-18(19)23-16)21-9-4-2-3-5-9;1-17(2,33(27,28)29)34(30,31)7-9-11(25)12(26)15(32-9)24-14-10(22-23-24)13(20-16(18)21-14)19-8-5-3-4-6-8;1-16(18,33(27,28)29)34(30,31)6-8-10(25)11(26)14(32-8)24-13-9(22-23-24)12(20-15(17)21-13)19-7-4-2-3-5-7/h9-11,13-14,17,28-29H,2-7H2,1H3,(H,20,27)(H,21,22,23)(H2,30,31,32);8-9,11-12,15,25-26H,3-7H2,1-2H3,(H,19,20,21)(H2,27,28,29);7-8,10-11,14,25-26H,2-6H2,1H3,(H,19,20,21)(H2,27,28,29)/t10-,11?,13-,14-,17-;9-,11-,12-,15-;8-,10-,11-,14-,16?/m111/s1.

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

[2-acetamido-1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]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]-1-fluoroethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic acid has a molecular weight of 1669.76 g/mol, XLogP of -0.84, 23 rotatable bonds, 16 hydrogen bond donors, and 37 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-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]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]-1-fluoroethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic acid is sourced from PubChem (CID 165001988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).