[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl ethyl phosphate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl phosphate;1-[1-[(2R,3R,4S)-5-[[4-(3-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-yl]ethanone;1-[1-[(2R,3R,4S)-3,4-dihydroxy-5-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]oxolan-2-yl]pyridin-1-ium-3-yl]ethanone;2,2-dimethylpropyl 2-[[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C95H124ClFN8O41P5+3 — CID 158386254

About [(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl ethyl phosphate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl phosphate;1-[1-[(2R,3R,4S)-5-[[4-(3-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-yl]ethanone;1-[1-[(2R,3R,4S)-3,4-dihydroxy-5-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]oxolan-2-yl]pyridin-1-ium-3-yl]ethanone;2,2-dimethylpropyl 2-[[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl ethyl phosphate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl phosphate;1-[1-[(2R,3R,4S)-5-[[4-(3-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-yl]ethanone;1-[1-[(2R,3R,4S)-3,4-dihydroxy-5-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]oxolan-2-yl]pyridin-1-ium-3-yl]ethanone;2,2-dimethylpropyl 2-[[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 158386254) has the molecular formula C95H124ClFN8O41P5+3 and a molecular weight of 2243.37 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl ethyl phosphate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl phosphate;1-[1-[(2R,3R,4S)-5-[[4-(3-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-yl]ethanone;1-[1-[(2R,3R,4S)-3,4-dihydroxy-5-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]oxolan-2-yl]pyridin-1-ium-3-yl]ethanone;2,2-dimethylpropyl 2-[[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl ethyl phosphate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl phosphate;1-[1-[(2R,3R,4S)-5-[[4-(3-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-yl]ethanone;1-[1-[(2R,3R,4S)-3,4-dihydroxy-5-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]oxolan-2-yl]pyridin-1-ium-3-yl]ethanone;2,2-dimethylpropyl 2-[[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 158386254
• Molecular Formula: C95H124ClFN8O41P5+3
• Molecular Weight: 2243.37 g/mol
• Exact Mass: 2241.62
• IUPAC Name: [(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl ethyl phosphate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl phosphate;1-[1-[(2R,3R,4S)-5-[[4-(3-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-yl]ethanone;1-[1-[(2R,3R,4S)-3,4-dihydroxy-5-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]oxolan-2-yl]pyridin-1-ium-3-yl]ethanone;2,2-dimethylpropyl 2-[[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(=O)c1ccc[n+]([C@@H]2OC(COP3(=O)OCCC(c4ccc(F)c(Cl)c4)O3)[C@@H](O)[C@H]2O)c1.CC(=O)c1ccc[n+]([C@@H]2OC(COP3(=O)OCCC(c4cccnc4)O3)[C@@H](O)[C@H]2O)c1.CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OC(C)C)[C@@H](O)[C@H]2O)c1.CC(NP(=O)(OCC1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OCC(C)(C)C.CCOP(=O)([O-])OC[C@H]1O[C@@H]([n+]2cccc(C(C)=O)c2)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C25H34N3O9P.C21H23ClFNO8P.C20H24N2O8P.C15H22NO8P.C14H20NO8P/c1-16(24(32)34-15-25(2,3)4)27-38(33,37-18-10-6-5-7-11-18)35-14-19-20(29)21(30)23(36-19)28-12-8-9-17(13-28)22(26)31;1-12(25)14-3-2-7-24(10-14)21-20(27)19(26)18(31-21)11-30-33(28)29-8-6-17(32-33)13-4-5-16(23)15(22)9-13;1-13(23)15-5-3-8-22(11-15)20-19(25)18(24)17(29-20)12-28-31(26)27-9-6-16(30-31)14-4-2-7-21-10-14;1-9(2)24-25(20,21)22-8-12-13(18)14(19)15(23-12)16-6-4-5-11(7-16)10(3)17;1-3-21-24(19,20)22-8-11-12(17)13(18)14(23-11)15-6-4-5-10(7-15)9(2)16/h5-13,16,19-21,23,29-30H,14-15H2,1-4H3,(H2-,26,27,31,33);2-5,7,9-10,17-21,26-27H,6,8,11H2,1H3;2-5,7-8,10-11,16-20,24-25H,6,9,12H2,1H3;4-7,9,12-15,18-19H,8H2,1-3H3;4-7,11-14,17-18H,3,8H2,1-2H3/q;2*+1;;/p+1/t16?,19?,20-,21-,23-,38?;17?,18?,19-,20-,21-,33?;16?,17?,18-,19-,20-,31?;12-,13-,14-,15-;11-,12-,13-,14-/m11111/s1
• InChIKey: GWKHGGDITDOOLY-QTVUOZCQSA-O
• XLogP: 4.87
• TPSA: 672.67 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 42
• Rotatable Bonds: 37
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2243.37
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl ethyl phosphate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl phosphate;1-[1-[(2R,3R,4S)-5-[[4-(3-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-yl]ethanone;1-[1-[(2R,3R,4S)-3,4-dihydroxy-5-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]oxolan-2-yl]pyridin-1-ium-3-yl]ethanone;2,2-dimethylpropyl 2-[[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of [(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl ethyl phosphate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl phosphate;1-[1-[(2R,3R,4S)-5-[[4-(3-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-yl]ethanone;1-[1-[(2R,3R,4S)-3,4-dihydroxy-5-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]oxolan-2-yl]pyridin-1-ium-3-yl]ethanone;2,2-dimethylpropyl 2-[[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 158386254) is [(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl ethyl phosphate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl phosphate;1-[1-[(2R,3R,4S)-5-[[4-(3-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-yl]ethanone;1-[1-[(2R,3R,4S)-3,4-dihydroxy-5-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]oxolan-2-yl]pyridin-1-ium-3-yl]ethanone;2,2-dimethylpropyl 2-[[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl ethyl phosphate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl phosphate;1-[1-[(2R,3R,4S)-5-[[4-(3-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-yl]ethanone;1-[1-[(2R,3R,4S)-3,4-dihydroxy-5-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]oxolan-2-yl]pyridin-1-ium-3-yl]ethanone;2,2-dimethylpropyl 2-[[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl ethyl phosphate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl phosphate;1-[1-[(2R,3R,4S)-5-[[4-(3-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-yl]ethanone;1-[1-[(2R,3R,4S)-3,4-dihydroxy-5-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]oxolan-2-yl]pyridin-1-ium-3-yl]ethanone;2,2-dimethylpropyl 2-[[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(=O)c1ccc[n+]([C@@H]2OC(COP3(=O)OCCC(c4ccc(F)c(Cl)c4)O3)[C@@H](O)[C@H]2O)c1.CC(=O)c1ccc[n+]([C@@H]2OC(COP3(=O)OCCC(c4cccnc4)O3)[C@@H](O)[C@H]2O)c1.CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OC(C)C)[C@@H](O)[C@H]2O)c1.CC(NP(=O)(OCC1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OCC(C)(C)C.CCOP(=O)([O-])OC[C@H]1O[C@@H]([n+]2cccc(C(C)=O)c2)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl ethyl phosphate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl phosphate;1-[1-[(2R,3R,4S)-5-[[4-(3-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-yl]ethanone;1-[1-[(2R,3R,4S)-3,4-dihydroxy-5-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]oxolan-2-yl]pyridin-1-ium-3-yl]ethanone;2,2-dimethylpropyl 2-[[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is GWKHGGDITDOOLY-QTVUOZCQSA-O. The full InChI is InChI=1S/C25H34N3O9P.C21H23ClFNO8P.C20H24N2O8P.C15H22NO8P.C14H20NO8P/c1-16(24(32)34-15-25(2,3)4)27-38(33,37-18-10-6-5-7-11-18)35-14-19-20(29)21(30)23(36-19)28-12-8-9-17(13-28)22(26)31;1-12(25)14-3-2-7-24(10-14)21-20(27)19(26)18(31-21)11-30-33(28)29-8-6-17(32-33)13-4-5-16(23)15(22)9-13;1-13(23)15-5-3-8-22(11-15)20-19(25)18(24)17(29-20)12-28-31(26)27-9-6-16(30-31)14-4-2-7-21-10-14;1-9(2)24-25(20,21)22-8-12-13(18)14(19)15(23-12)16-6-4-5-11(7-16)10(3)17;1-3-21-24(19,20)22-8-11-12(17)13(18)14(23-11)15-6-4-5-10(7-15)9(2)16/h5-13,16,19-21,23,29-30H,14-15H2,1-4H3,(H2-,26,27,31,33);2-5,7,9-10,17-21,26-27H,6,8,11H2,1H3;2-5,7-8,10-11,16-20,24-25H,6,9,12H2,1H3;4-7,9,12-15,18-19H,8H2,1-3H3;4-7,11-14,17-18H,3,8H2,1-2H3/q;2*+1;;/p+1/t16?,19?,20-,21-,23-,38?;17?,18?,19-,20-,21-,33?;16?,17?,18-,19-,20-,31?;12-,13-,14-,15-;11-,12-,13-,14-/m11111/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl ethyl phosphate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl phosphate;1-[1-[(2R,3R,4S)-5-[[4-(3-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-yl]ethanone;1-[1-[(2R,3R,4S)-3,4-dihydroxy-5-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]oxolan-2-yl]pyridin-1-ium-3-yl]ethanone;2,2-dimethylpropyl 2-[[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl ethyl phosphate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl phosphate;1-[1-[(2R,3R,4S)-5-[[4-(3-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-yl]ethanone;1-[1-[(2R,3R,4S)-3,4-dihydroxy-5-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]oxolan-2-yl]pyridin-1-ium-3-yl]ethanone;2,2-dimethylpropyl 2-[[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 2243.37 g/mol, XLogP of 4.87, 37 rotatable bonds, 12 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl ethyl phosphate;[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl phosphate;1-[1-[(2R,3R,4S)-5-[[4-(3-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-yl]ethanone;1-[1-[(2R,3R,4S)-3,4-dihydroxy-5-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]oxolan-2-yl]pyridin-1-ium-3-yl]ethanone;2,2-dimethylpropyl 2-[[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 158386254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).