[2-acetamido-1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(methanesulfonamido)ethyl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid

C90H131Cl5N31O41P5S — CID 159798828

About [2-acetamido-1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(methanesulfonamido)ethyl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid

[2-acetamido-1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(methanesulfonamido)ethyl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid (PubChem CID 159798828) has the molecular formula C90H131Cl5N31O41P5S and a molecular weight of 2667.42 g/mol. Its IUPAC name is [2-acetamido-1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(methanesulfonamido)ethyl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid.

Molecular Properties

• Compound Name: [2-acetamido-1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(methanesulfonamido)ethyl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid
• PubChem CID: 159798828
• Molecular Formula: C90H131Cl5N31O41P5S
• Molecular Weight: 2667.42 g/mol
• Exact Mass: 2663.60
• IUPAC Name: [2-acetamido-1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(methanesulfonamido)ethyl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid
• SMILES: CC(=O)NCC(OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CS(=O)(=O)NCC(OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.O=P(O)(O)C(CO)(CO)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)c1nn[nH]n1.O=P(O)(O)C1(OC[C@H]2O[C@@H](n3cnc4c(NC5CCCC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)COC1
• InChI: InChI=1S/C19H28ClN6O8P.C18H28ClN6O9PS.C18H27ClN5O9P.C18H25ClN5O8P.C17H23ClN9O7P/c1-9(27)21-6-12(35(30,31)32)33-7-11-14(28)15(29)18(34-11)26-8-22-13-16(23-10-4-2-3-5-10)24-19(20)25-17(13)26;1-36(31,32)21-6-11(35(28,29)30)33-7-10-13(26)14(27)17(34-10)25-8-20-12-15(22-9-4-2-3-5-9)23-18(19)24-16(12)25;19-17-22-14(21-9-3-1-2-4-9)11-15(23-17)24(8-20-11)16-13(28)12(27)10(33-16)5-32-18(6-25,7-26)34(29,30)31;19-17-22-14(21-9-3-1-2-4-9)11-15(23-17)24(8-20-11)16-13(26)12(25)10(32-16)5-31-18(6-30-7-18)33(27,28)29;18-17-21-12(20-7-3-1-2-4-7)9-14(22-17)27(6-19-9)15-11(29)10(28)8(34-15)5-33-16(35(30,31)32)13-23-25-26-24-13/h8,10-12,14-15,18,28-29H,2-7H2,1H3,(H,21,27)(H,23,24,25)(H2,30,31,32);8-11,13-14,17,21,26-27H,2-7H2,1H3,(H,22,23,24)(H2,28,29,30);8-10,12-13,16,25-28H,1-7H2,(H,21,22,23)(H2,29,30,31);8-10,12-13,16,25-26H,1-7H2,(H,21,22,23)(H2,27,28,29);6-8,10-11,15-16,28-29H,1-5H2,(H,20,21,22)(H2,30,31,32)(H,23,24,25,26)/t11-,12?,14-,15-,18-;10-,11?,13-,14-,17-;2*10-,12-,13-,16-;8-,10-,11-,15-,16?/m11111/s1
• InChIKey: NJNDQBAWHCWJRV-NPRGKMPISA-N
• XLogP: -0.80
• TPSA: 1039.82 Ų
• H-Bond Donors: 30
• H-Bond Acceptors: 59
• Rotatable Bonds: 43
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2667.42
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	30
H-Bond Acceptors ≤ 10	59

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-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(methanesulfonamido)ethyl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid?

The IUPAC name of [2-acetamido-1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(methanesulfonamido)ethyl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid (CID 159798828) is [2-acetamido-1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(methanesulfonamido)ethyl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid.

What is the SMILES notation for [2-acetamido-1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(methanesulfonamido)ethyl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid?

The canonical SMILES for [2-acetamido-1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(methanesulfonamido)ethyl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid is CC(=O)NCC(OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CS(=O)(=O)NCC(OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.O=P(O)(O)C(CO)(CO)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)c1nn[nH]n1.O=P(O)(O)C1(OC[C@H]2O[C@@H](n3cnc4c(NC5CCCC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)COC1.

What is the InChIKey of [2-acetamido-1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(methanesulfonamido)ethyl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid?

The InChIKey is NJNDQBAWHCWJRV-NPRGKMPISA-N. The full InChI is InChI=1S/C19H28ClN6O8P.C18H28ClN6O9PS.C18H27ClN5O9P.C18H25ClN5O8P.C17H23ClN9O7P/c1-9(27)21-6-12(35(30,31)32)33-7-11-14(28)15(29)18(34-11)26-8-22-13-16(23-10-4-2-3-5-10)24-19(20)25-17(13)26;1-36(31,32)21-6-11(35(28,29)30)33-7-10-13(26)14(27)17(34-10)25-8-20-12-15(22-9-4-2-3-5-9)23-18(19)24-16(12)25;19-17-22-14(21-9-3-1-2-4-9)11-15(23-17)24(8-20-11)16-13(28)12(27)10(33-16)5-32-18(6-25,7-26)34(29,30)31;19-17-22-14(21-9-3-1-2-4-9)11-15(23-17)24(8-20-11)16-13(26)12(25)10(32-16)5-31-18(6-30-7-18)33(27,28)29;18-17-21-12(20-7-3-1-2-4-7)9-14(22-17)27(6-19-9)15-11(29)10(28)8(34-15)5-33-16(35(30,31)32)13-23-25-26-24-13/h8,10-12,14-15,18,28-29H,2-7H2,1H3,(H,21,27)(H,23,24,25)(H2,30,31,32);8-11,13-14,17,21,26-27H,2-7H2,1H3,(H,22,23,24)(H2,28,29,30);8-10,12-13,16,25-28H,1-7H2,(H,21,22,23)(H2,29,30,31);8-10,12-13,16,25-26H,1-7H2,(H,21,22,23)(H2,27,28,29);6-8,10-11,15-16,28-29H,1-5H2,(H,20,21,22)(H2,30,31,32)(H,23,24,25,26)/t11-,12?,14-,15-,18-;10-,11?,13-,14-,17-;2*10-,12-,13-,16-;8-,10-,11-,15-,16?/m11111/s1.

What are the key properties of [2-acetamido-1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(methanesulfonamido)ethyl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid?

[2-acetamido-1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(methanesulfonamido)ethyl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid has a molecular weight of 2667.42 g/mol, XLogP of -0.80, 43 rotatable bonds, 30 hydrogen bond donors, and 59 hydrogen bond acceptors.

Where does this data come from?

All data for [2-acetamido-1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(methanesulfonamido)ethyl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid is sourced from PubChem (CID 159798828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).