[(3aR,4R,6aR)-4-(3-carbamoyl-4H-pyridin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxo-phenoxyphosphanium;1-[(3aR,4R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4H-pyridine-3-carboxamide;2,2-dimethylpropyl 2-aminopropanoate;2,2-dimethylpropyl 2-methyl-3-[(4-nitrophenoxy)-phenoxyphosphoryl]propanoate

C63H87N6O21P2+ — CID 160950104

About [(3aR,4R,6aR)-4-(3-carbamoyl-4H-pyridin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxo-phenoxyphosphanium;1-[(3aR,4R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4H-pyridine-3-carboxamide;2,2-dimethylpropyl 2-aminopropanoate;2,2-dimethylpropyl 2-methyl-3-[(4-nitrophenoxy)-phenoxyphosphoryl]propanoate

[(3aR,4R,6aR)-4-(3-carbamoyl-4H-pyridin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxo-phenoxyphosphanium;1-[(3aR,4R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4H-pyridine-3-carboxamide;2,2-dimethylpropyl 2-aminopropanoate;2,2-dimethylpropyl 2-methyl-3-[(4-nitrophenoxy)-phenoxyphosphoryl]propanoate (PubChem CID 160950104) has the molecular formula C63H87N6O21P2+ and a molecular weight of 1326.36 g/mol. Its IUPAC name is [(3aR,4R,6aR)-4-(3-carbamoyl-4H-pyridin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxo-phenoxyphosphanium;1-[(3aR,4R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4H-pyridine-3-carboxamide;2,2-dimethylpropyl 2-aminopropanoate;2,2-dimethylpropyl 2-methyl-3-[(4-nitrophenoxy)-phenoxyphosphoryl]propanoate.

Molecular Properties

• Compound Name: [(3aR,4R,6aR)-4-(3-carbamoyl-4H-pyridin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxo-phenoxyphosphanium;1-[(3aR,4R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4H-pyridine-3-carboxamide;2,2-dimethylpropyl 2-aminopropanoate;2,2-dimethylpropyl 2-methyl-3-[(4-nitrophenoxy)-phenoxyphosphoryl]propanoate
• PubChem CID: 160950104
• Molecular Formula: C63H87N6O21P2+
• Molecular Weight: 1326.36 g/mol
• Exact Mass: 1325.54
• IUPAC Name: [(3aR,4R,6aR)-4-(3-carbamoyl-4H-pyridin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxo-phenoxyphosphanium;1-[(3aR,4R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4H-pyridine-3-carboxamide;2,2-dimethylpropyl 2-aminopropanoate;2,2-dimethylpropyl 2-methyl-3-[(4-nitrophenoxy)-phenoxyphosphoryl]propanoate
• SMILES: CC(CP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)C(=O)OCC(C)(C)C.CC(N)C(=O)OCC(C)(C)C.CC1(C)O[C@@H]2[C@H](O1)C(CO)O[C@H]2N1C=CCC(C(N)=O)=C1.CC1(C)O[C@@H]2[C@H](O1)C(CO[P+](=O)Oc1ccccc1)O[C@H]2N1C=CCC(C(N)=O)=C1
• InChI: InChI=1S/C21H26NO7P.C20H23N2O7P.C14H20N2O5.C8H17NO2/c1-16(20(23)27-15-21(2,3)4)14-30(26,28-18-8-6-5-7-9-18)29-19-12-10-17(11-13-19)22(24)25;1-20(2)27-16-15(12-25-30(24)29-14-8-4-3-5-9-14)26-19(17(16)28-20)22-10-6-7-13(11-22)18(21)23;1-14(2)20-10-9(7-17)19-13(11(10)21-14)16-5-3-4-8(6-16)12(15)18;1-6(9)7(10)11-5-8(2,3)4/h5-13,16H,14-15H2,1-4H3;3-6,8-11,15-17,19H,7,12H2,1-2H3,(H-,21,23);3,5-6,9-11,13,17H,4,7H2,1-2H3,(H2,15,18);6H,5,9H2,1-4H3/p+1/t;15?,16-,17-,19-;9?,10-,11-,13-;/m.11./s1
• InChIKey: CQCHHYFUWHUVDO-GPPFYGCYSA-O
• XLogP: 8.78
• TPSA: 361.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1326.36
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6aR)-4-(3-carbamoyl-4H-pyridin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxo-phenoxyphosphanium;1-[(3aR,4R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4H-pyridine-3-carboxamide;2,2-dimethylpropyl 2-aminopropanoate;2,2-dimethylpropyl 2-methyl-3-[(4-nitrophenoxy)-phenoxyphosphoryl]propanoate?

The IUPAC name of [(3aR,4R,6aR)-4-(3-carbamoyl-4H-pyridin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxo-phenoxyphosphanium;1-[(3aR,4R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4H-pyridine-3-carboxamide;2,2-dimethylpropyl 2-aminopropanoate;2,2-dimethylpropyl 2-methyl-3-[(4-nitrophenoxy)-phenoxyphosphoryl]propanoate (CID 160950104) is [(3aR,4R,6aR)-4-(3-carbamoyl-4H-pyridin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxo-phenoxyphosphanium;1-[(3aR,4R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4H-pyridine-3-carboxamide;2,2-dimethylpropyl 2-aminopropanoate;2,2-dimethylpropyl 2-methyl-3-[(4-nitrophenoxy)-phenoxyphosphoryl]propanoate.

What is the SMILES notation for [(3aR,4R,6aR)-4-(3-carbamoyl-4H-pyridin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxo-phenoxyphosphanium;1-[(3aR,4R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4H-pyridine-3-carboxamide;2,2-dimethylpropyl 2-aminopropanoate;2,2-dimethylpropyl 2-methyl-3-[(4-nitrophenoxy)-phenoxyphosphoryl]propanoate?

The canonical SMILES for [(3aR,4R,6aR)-4-(3-carbamoyl-4H-pyridin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxo-phenoxyphosphanium;1-[(3aR,4R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4H-pyridine-3-carboxamide;2,2-dimethylpropyl 2-aminopropanoate;2,2-dimethylpropyl 2-methyl-3-[(4-nitrophenoxy)-phenoxyphosphoryl]propanoate is CC(CP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)C(=O)OCC(C)(C)C.CC(N)C(=O)OCC(C)(C)C.CC1(C)O[C@@H]2[C@H](O1)C(CO)O[C@H]2N1C=CCC(C(N)=O)=C1.CC1(C)O[C@@H]2[C@H](O1)C(CO[P+](=O)Oc1ccccc1)O[C@H]2N1C=CCC(C(N)=O)=C1.

What is the InChIKey of [(3aR,4R,6aR)-4-(3-carbamoyl-4H-pyridin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxo-phenoxyphosphanium;1-[(3aR,4R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4H-pyridine-3-carboxamide;2,2-dimethylpropyl 2-aminopropanoate;2,2-dimethylpropyl 2-methyl-3-[(4-nitrophenoxy)-phenoxyphosphoryl]propanoate?

The InChIKey is CQCHHYFUWHUVDO-GPPFYGCYSA-O. The full InChI is InChI=1S/C21H26NO7P.C20H23N2O7P.C14H20N2O5.C8H17NO2/c1-16(20(23)27-15-21(2,3)4)14-30(26,28-18-8-6-5-7-9-18)29-19-12-10-17(11-13-19)22(24)25;1-20(2)27-16-15(12-25-30(24)29-14-8-4-3-5-9-14)26-19(17(16)28-20)22-10-6-7-13(11-22)18(21)23;1-14(2)20-10-9(7-17)19-13(11(10)21-14)16-5-3-4-8(6-16)12(15)18;1-6(9)7(10)11-5-8(2,3)4/h5-13,16H,14-15H2,1-4H3;3-6,8-11,15-17,19H,7,12H2,1-2H3,(H-,21,23);3,5-6,9-11,13,17H,4,7H2,1-2H3,(H2,15,18);6H,5,9H2,1-4H3/p+1/t;15?,16-,17-,19-;9?,10-,11-,13-;/m.11./s1.

What are the key properties of [(3aR,4R,6aR)-4-(3-carbamoyl-4H-pyridin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxo-phenoxyphosphanium;1-[(3aR,4R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4H-pyridine-3-carboxamide;2,2-dimethylpropyl 2-aminopropanoate;2,2-dimethylpropyl 2-methyl-3-[(4-nitrophenoxy)-phenoxyphosphoryl]propanoate?

[(3aR,4R,6aR)-4-(3-carbamoyl-4H-pyridin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxo-phenoxyphosphanium;1-[(3aR,4R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4H-pyridine-3-carboxamide;2,2-dimethylpropyl 2-aminopropanoate;2,2-dimethylpropyl 2-methyl-3-[(4-nitrophenoxy)-phenoxyphosphoryl]propanoate has a molecular weight of 1326.36 g/mol, XLogP of 8.78, 21 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6aR)-4-(3-carbamoyl-4H-pyridin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxo-phenoxyphosphanium;1-[(3aR,4R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4H-pyridine-3-carboxamide;2,2-dimethylpropyl 2-aminopropanoate;2,2-dimethylpropyl 2-methyl-3-[(4-nitrophenoxy)-phenoxyphosphoryl]propanoate is sourced from PubChem (CID 160950104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).