[1-acetamido-2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxybutan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methanesulfonamido)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-1-ylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid

C80H116Cl4N22O33P4S — CID 159124978

About [1-acetamido-2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxybutan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methanesulfonamido)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-1-ylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid

[1-acetamido-2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxybutan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methanesulfonamido)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-1-ylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid (PubChem CID 159124978) has the molecular formula C80H116Cl4N22O33P4S and a molecular weight of 2211.70 g/mol. Its IUPAC name is [1-acetamido-2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxybutan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methanesulfonamido)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-1-ylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid.

Molecular Properties

• Compound Name: [1-acetamido-2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxybutan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methanesulfonamido)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-1-ylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid
• PubChem CID: 159124978
• Molecular Formula: C80H116Cl4N22O33P4S
• Molecular Weight: 2211.70 g/mol
• Exact Mass: 2208.55
• IUPAC Name: [1-acetamido-2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxybutan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methanesulfonamido)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-1-ylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid
• SMILES: CC(=O)NCC(C)(OC[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CC(CNS(C)(=O)=O)(OC[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CC(CO)(OC[C@H]1O[C@@H](n2nnc3c(NC4CCc5ccccc54)cc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CCC(CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
• InChI: InChI=1S/C22H27ClN5O8P.C20H30ClN6O8P.C19H30ClN6O9PS.C19H29ClN5O8P/c1-22(10-29,37(32,33)34)35-9-15-18(30)19(31)21(36-15)28-20-17(26-27-28)14(8-16(23)25-20)24-13-7-6-11-4-2-3-5-12(11)13;1-10(28)22-9-20(2,36(31,32)33)34-8-13-16(29)17(30)19(35-13)27-18-15(25-26-27)12(7-14(21)24-18)23-11-5-3-4-6-11;1-19(36(29,30)31,9-21-37(2,32)33)34-8-12-15(27)16(28)18(35-12)26-17-14(24-25-26)11(7-13(20)23-17)22-10-5-3-4-6-10;1-2-19(9-26,34(29,30)31)32-8-12-13(27)14(28)17(33-12)25-16-11(7-21-25)15(23-18(20)24-16)22-10-5-3-4-6-10/h2-5,8,13,15,18-19,21,29-31H,6-7,9-10H2,1H3,(H,24,25)(H2,32,33,34);7,11,13,16-17,19,29-30H,3-6,8-9H2,1-2H3,(H,22,28)(H,23,24)(H2,31,32,33);7,10,12,15-16,18,21,27-28H,3-6,8-9H2,1-2H3,(H,22,23)(H2,29,30,31);7,10,12-14,17,26-28H,2-6,8-9H2,1H3,(H,22,23,24)(H2,29,30,31)/t13?,15-,18-,19-,21-,22?;13-,16-,17-,19-,20?;12-,15-,16-,18-,19?;12-,13-,14-,17-,19?/m1111/s1
• InChIKey: KGDXIVHKKADGII-AWQMPDINSA-N
• XLogP: 2.26
• TPSA: 804.05 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 45
• Rotatable Bonds: 36
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2211.70
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	45

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 [1-acetamido-2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxybutan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methanesulfonamido)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-1-ylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid?

The IUPAC name of [1-acetamido-2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxybutan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methanesulfonamido)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-1-ylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid (CID 159124978) is [1-acetamido-2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxybutan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methanesulfonamido)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-1-ylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid.

What is the SMILES notation for [1-acetamido-2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxybutan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methanesulfonamido)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-1-ylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid?

The canonical SMILES for [1-acetamido-2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxybutan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methanesulfonamido)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-1-ylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid is CC(=O)NCC(C)(OC[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CC(CNS(C)(=O)=O)(OC[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CC(CO)(OC[C@H]1O[C@@H](n2nnc3c(NC4CCc5ccccc54)cc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CCC(CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.

What is the InChIKey of [1-acetamido-2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxybutan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methanesulfonamido)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-1-ylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid?

The InChIKey is KGDXIVHKKADGII-AWQMPDINSA-N. The full InChI is InChI=1S/C22H27ClN5O8P.C20H30ClN6O8P.C19H30ClN6O9PS.C19H29ClN5O8P/c1-22(10-29,37(32,33)34)35-9-15-18(30)19(31)21(36-15)28-20-17(26-27-28)14(8-16(23)25-20)24-13-7-6-11-4-2-3-5-12(11)13;1-10(28)22-9-20(2,36(31,32)33)34-8-13-16(29)17(30)19(35-13)27-18-15(25-26-27)12(7-14(21)24-18)23-11-5-3-4-6-11;1-19(36(29,30)31,9-21-37(2,32)33)34-8-12-15(27)16(28)18(35-12)26-17-14(24-25-26)11(7-13(20)23-17)22-10-5-3-4-6-10;1-2-19(9-26,34(29,30)31)32-8-12-13(27)14(28)17(33-12)25-16-11(7-21-25)15(23-18(20)24-16)22-10-5-3-4-6-10/h2-5,8,13,15,18-19,21,29-31H,6-7,9-10H2,1H3,(H,24,25)(H2,32,33,34);7,11,13,16-17,19,29-30H,3-6,8-9H2,1-2H3,(H,22,28)(H,23,24)(H2,31,32,33);7,10,12,15-16,18,21,27-28H,3-6,8-9H2,1-2H3,(H,22,23)(H2,29,30,31);7,10,12-14,17,26-28H,2-6,8-9H2,1H3,(H,22,23,24)(H2,29,30,31)/t13?,15-,18-,19-,21-,22?;13-,16-,17-,19-,20?;12-,15-,16-,18-,19?;12-,13-,14-,17-,19?/m1111/s1.

What are the key properties of [1-acetamido-2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxybutan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methanesulfonamido)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-1-ylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid?

[1-acetamido-2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxybutan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methanesulfonamido)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-1-ylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid has a molecular weight of 2211.70 g/mol, XLogP of 2.26, 36 rotatable bonds, 24 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for [1-acetamido-2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxybutan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methanesulfonamido)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-1-ylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid is sourced from PubChem (CID 159124978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).