[2-acetamido-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(methanesulfonamido)ethyl]phosphonic acid

C53H82Cl3N20O26P3S2 — CID 165003789

About [2-acetamido-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(methanesulfonamido)ethyl]phosphonic acid

[2-acetamido-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(methanesulfonamido)ethyl]phosphonic acid (PubChem CID 165003789) has the molecular formula C53H82Cl3N20O26P3S2 and a molecular weight of 1678.77 g/mol. Its IUPAC name is [2-acetamido-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(methanesulfonamido)ethyl]phosphonic acid.

Molecular Properties

• Compound Name: [2-acetamido-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(methanesulfonamido)ethyl]phosphonic acid
• PubChem CID: 165003789
• Molecular Formula: C53H82Cl3N20O26P3S2
• Molecular Weight: 1678.77 g/mol
• Exact Mass: 1676.34
• IUPAC Name: [2-acetamido-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(methanesulfonamido)ethyl]phosphonic acid
• SMILES: CC(=O)NCC(OC[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CCS(=O)(=O)CC(OC[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CS(=O)(=O)NCC(OC[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
• InChI: InChI=1S/C18H27ClN7O8P.C18H28ClN6O9PS.C17H27ClN7O9PS/c1-8(27)20-6-11(35(30,31)32)33-7-10-13(28)14(29)17(34-10)26-16-12(24-25-26)15(22-18(19)23-16)21-9-4-2-3-5-9;1-2-36(31,32)8-11(35(28,29)30)33-7-10-13(26)14(27)17(34-10)25-16-12(23-24-25)15(21-18(19)22-16)20-9-5-3-4-6-9;1-36(31,32)19-6-10(35(28,29)30)33-7-9-12(26)13(27)16(34-9)25-15-11(23-24-25)14(21-17(18)22-15)20-8-4-2-3-5-8/h9-11,13-14,17,28-29H,2-7H2,1H3,(H,20,27)(H,21,22,23)(H2,30,31,32);9-11,13-14,17,26-27H,2-8H2,1H3,(H,20,21,22)(H2,28,29,30);8-10,12-13,16,19,26-27H,2-7H2,1H3,(H,20,21,22)(H2,28,29,30)/t2*10-,11?,13-,14-,17-;9-,10?,12-,13-,16-/m111/s1
• InChIKey: IQPXLMSNISFIOR-RUFYRYISSA-N
• XLogP: -1.77
• TPSA: 664.32 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 38
• Rotatable Bonds: 29
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1678.77
LogP ≤ 5	-1.77
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-acetamido-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(methanesulfonamido)ethyl]phosphonic acid?

The IUPAC name of [2-acetamido-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(methanesulfonamido)ethyl]phosphonic acid (CID 165003789) is [2-acetamido-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(methanesulfonamido)ethyl]phosphonic acid.

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

The canonical SMILES for [2-acetamido-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(methanesulfonamido)ethyl]phosphonic acid is CC(=O)NCC(OC[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CCS(=O)(=O)CC(OC[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CS(=O)(=O)NCC(OC[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.

What is the InChIKey of [2-acetamido-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(methanesulfonamido)ethyl]phosphonic acid?

The InChIKey is IQPXLMSNISFIOR-RUFYRYISSA-N. The full InChI is InChI=1S/C18H27ClN7O8P.C18H28ClN6O9PS.C17H27ClN7O9PS/c1-8(27)20-6-11(35(30,31)32)33-7-10-13(28)14(29)17(34-10)26-16-12(24-25-26)15(22-18(19)23-16)21-9-4-2-3-5-9;1-2-36(31,32)8-11(35(28,29)30)33-7-10-13(26)14(27)17(34-10)25-16-12(23-24-25)15(21-18(19)22-16)20-9-5-3-4-6-9;1-36(31,32)19-6-10(35(28,29)30)33-7-9-12(26)13(27)16(34-9)25-15-11(23-24-25)14(21-17(18)22-15)20-8-4-2-3-5-8/h9-11,13-14,17,28-29H,2-7H2,1H3,(H,20,27)(H,21,22,23)(H2,30,31,32);9-11,13-14,17,26-27H,2-8H2,1H3,(H,20,21,22)(H2,28,29,30);8-10,12-13,16,19,26-27H,2-7H2,1H3,(H,20,21,22)(H2,28,29,30)/t2*10-,11?,13-,14-,17-;9-,10?,12-,13-,16-/m111/s1.

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

[2-acetamido-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(methanesulfonamido)ethyl]phosphonic acid has a molecular weight of 1678.77 g/mol, XLogP of -1.77, 29 rotatable bonds, 17 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [2-acetamido-1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(methanesulfonamido)ethyl]phosphonic acid is sourced from PubChem (CID 165003789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).