1-[(3aR,4R,6aR)-2,2-dimethyl-6-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4H-pyridine-3-carboxamide;1-[(3aR,4R,6aR)-2,2-dimethyl-6-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;methane

C46H63N6O16P2+ — CID 159437376

About 1-[(3aR,4R,6aR)-2,2-dimethyl-6-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4H-pyridine-3-carboxamide;1-[(3aR,4R,6aR)-2,2-dimethyl-6-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;methane

1-[(3aR,4R,6aR)-2,2-dimethyl-6-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4H-pyridine-3-carboxamide;1-[(3aR,4R,6aR)-2,2-dimethyl-6-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;methane (PubChem CID 159437376) has the molecular formula C46H63N6O16P2+ and a molecular weight of 1017.98 g/mol. Its IUPAC name is 1-[(3aR,4R,6aR)-2,2-dimethyl-6-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4H-pyridine-3-carboxamide;1-[(3aR,4R,6aR)-2,2-dimethyl-6-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;methane.

Molecular Properties

• Compound Name: 1-[(3aR,4R,6aR)-2,2-dimethyl-6-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4H-pyridine-3-carboxamide;1-[(3aR,4R,6aR)-2,2-dimethyl-6-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;methane
• PubChem CID: 159437376
• Molecular Formula: C46H63N6O16P2+
• Molecular Weight: 1017.98 g/mol
• Exact Mass: 1017.38
• IUPAC Name: 1-[(3aR,4R,6aR)-2,2-dimethyl-6-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4H-pyridine-3-carboxamide;1-[(3aR,4R,6aR)-2,2-dimethyl-6-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;methane
• SMILES: C.C.CC1(C)O[C@@H]2[C@H](O1)C(COP1(=O)OCCC(c3cccnc3)O1)O[C@H]2N1C=CCC(C(N)=O)=C1.CC1(C)O[C@@H]2[C@H](O1)C(COP1(=O)OCCC(c3cccnc3)O1)O[C@H]2[n+]1cccc(C(N)=O)c1
• InChI: InChI=1S/C22H28N3O8P.C22H26N3O8P.2CH4/c2*1-22(2)31-18-17(30-21(19(18)32-22)25-9-4-6-15(12-25)20(23)26)13-29-34(27)28-10-7-16(33-34)14-5-3-8-24-11-14;;/h3-5,8-9,11-12,16-19,21H,6-7,10,13H2,1-2H3,(H2,23,26);3-6,8-9,11-12,16-19,21H,7,10,13H2,1-2H3,(H-,23,26);2*1H4/p+1/t2*16?,17?,18-,19-,21-,34?;;/m11../s1
• InChIKey: LRTARKRKJMTTPO-ACBNXPOCSA-O
• XLogP: 5.98
• TPSA: 263.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.98
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

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 1-[(3aR,4R,6aR)-2,2-dimethyl-6-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4H-pyridine-3-carboxamide;1-[(3aR,4R,6aR)-2,2-dimethyl-6-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;methane?

The IUPAC name of 1-[(3aR,4R,6aR)-2,2-dimethyl-6-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4H-pyridine-3-carboxamide;1-[(3aR,4R,6aR)-2,2-dimethyl-6-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;methane (CID 159437376) is 1-[(3aR,4R,6aR)-2,2-dimethyl-6-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4H-pyridine-3-carboxamide;1-[(3aR,4R,6aR)-2,2-dimethyl-6-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;methane.

What is the SMILES notation for 1-[(3aR,4R,6aR)-2,2-dimethyl-6-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4H-pyridine-3-carboxamide;1-[(3aR,4R,6aR)-2,2-dimethyl-6-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;methane?

The canonical SMILES for 1-[(3aR,4R,6aR)-2,2-dimethyl-6-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4H-pyridine-3-carboxamide;1-[(3aR,4R,6aR)-2,2-dimethyl-6-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;methane is C.C.CC1(C)O[C@@H]2[C@H](O1)C(COP1(=O)OCCC(c3cccnc3)O1)O[C@H]2N1C=CCC(C(N)=O)=C1.CC1(C)O[C@@H]2[C@H](O1)C(COP1(=O)OCCC(c3cccnc3)O1)O[C@H]2[n+]1cccc(C(N)=O)c1.

What is the InChIKey of 1-[(3aR,4R,6aR)-2,2-dimethyl-6-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4H-pyridine-3-carboxamide;1-[(3aR,4R,6aR)-2,2-dimethyl-6-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;methane?

The InChIKey is LRTARKRKJMTTPO-ACBNXPOCSA-O. The full InChI is InChI=1S/C22H28N3O8P.C22H26N3O8P.2CH4/c2*1-22(2)31-18-17(30-21(19(18)32-22)25-9-4-6-15(12-25)20(23)26)13-29-34(27)28-10-7-16(33-34)14-5-3-8-24-11-14;;/h3-5,8-9,11-12,16-19,21H,6-7,10,13H2,1-2H3,(H2,23,26);3-6,8-9,11-12,16-19,21H,7,10,13H2,1-2H3,(H-,23,26);2*1H4/p+1/t2*16?,17?,18-,19-,21-,34?;;/m11../s1.

What are the key properties of 1-[(3aR,4R,6aR)-2,2-dimethyl-6-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4H-pyridine-3-carboxamide;1-[(3aR,4R,6aR)-2,2-dimethyl-6-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;methane?

1-[(3aR,4R,6aR)-2,2-dimethyl-6-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4H-pyridine-3-carboxamide;1-[(3aR,4R,6aR)-2,2-dimethyl-6-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;methane has a molecular weight of 1017.98 g/mol, XLogP of 5.98, 12 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,4R,6aR)-2,2-dimethyl-6-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4H-pyridine-3-carboxamide;1-[(3aR,4R,6aR)-2,2-dimethyl-6-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;methane is sourced from PubChem (CID 159437376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).