Benzyl 2-[[[(3aR,4R,6aR)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;benzyl 2-[[[(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-naphthalen-1-yloxyphosphoryl]amino]propanoate;methane;methanol

C₇₀H₈₃N₆O₁₉P₂+ — CID 157092125

About Benzyl 2-[[[(3aR,4R,6aR)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;benzyl 2-[[[(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-naphthalen-1-yloxyphosphoryl]amino]propanoate;methane;methanol

Benzyl 2-[[[(3aR,4R,6aR)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;benzyl 2-[[[(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-naphthalen-1-yloxyphosphoryl]amino]propanoate;methane;methanol (PubChem CID 157092125) has the molecular formula C₇₀H₈₃N₆O₁₉P₂+ and a molecular weight of 1374.40 g/mol. Its IUPAC name is benzyl 2-[[[(3aR,4R,6aR)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;benzyl 2-[[[(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-naphthalen-1-yloxyphosphoryl]amino]propanoate;methane;methanol.

Molecular Properties

• Compound Name: Benzyl 2-[[[(3aR,4R,6aR)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;benzyl 2-[[[(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-naphthalen-1-yloxyphosphoryl]amino]propanoate;methane;methanol
• PubChem CID: 157092125
• Molecular Formula: C₇₀H₈₃N₆O₁₉P₂+
• Molecular Weight: 1374.40 g/mol
• Exact Mass: 1373.52
• IUPAC Name: benzyl 2-[[[(3aR,4R,6aR)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;benzyl 2-[[[(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-naphthalen-1-yloxyphosphoryl]amino]propanoate;methane;methanol
• SMILES: C.CC(NP(=O)(OCC1O[C@@H](N2C=CCC(C(N)=O)=C2)[C@@H]2OC(C)(C)O[C@H]12)Oc1cccc2ccccc12)C(=O)OCc1ccccc1.CC(NP(=O)(OCC1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@@H]2OC(C)(C)O[C@H]12)Oc1cccc2ccccc12)C(=O)OCc1ccccc1.CO
• InChI: InChI=1S/C34H38N3O9P.C34H36N3O9P.CH4O.CH4/c2*1-22(33(39)41-20-23-11-5-4-6-12-23)36-47(40,46-27-17-9-14-24-13-7-8-16-26(24)27)42-21-28-29-30(45-34(2,3)44-29)32(43-28)37-18-10-15-25(19-37)31(35)38;1-2;/h4-14,16-19,22,28-30,32H,15,20-21H2,1-3H3,(H2,35,38)(H,36,40);4-19,22,28-30,32H,20-21H2,1-3H3,(H2-,35,36,38,40);2H,1H3;1H4/p+1/t2*22?,28?,29-,30-,32-,47?;;/m11../s1
• InChIKey: AETZYGXPSXSWDG-WIIDVTSOSA-O
• XLogP: 9.71
• TPSA: 316.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1374.40
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

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 Benzyl 2-[[[(3aR,4R,6aR)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;benzyl 2-[[[(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-naphthalen-1-yloxyphosphoryl]amino]propanoate;methane;methanol?

The IUPAC name of Benzyl 2-[[[(3aR,4R,6aR)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;benzyl 2-[[[(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-naphthalen-1-yloxyphosphoryl]amino]propanoate;methane;methanol (CID 157092125) is benzyl 2-[[[(3aR,4R,6aR)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;benzyl 2-[[[(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-naphthalen-1-yloxyphosphoryl]amino]propanoate;methane;methanol.

What is the SMILES notation for Benzyl 2-[[[(3aR,4R,6aR)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;benzyl 2-[[[(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-naphthalen-1-yloxyphosphoryl]amino]propanoate;methane;methanol?

The canonical SMILES for Benzyl 2-[[[(3aR,4R,6aR)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;benzyl 2-[[[(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-naphthalen-1-yloxyphosphoryl]amino]propanoate;methane;methanol is C.CC(NP(=O)(OCC1O[C@@H](N2C=CCC(C(N)=O)=C2)[C@@H]2OC(C)(C)O[C@H]12)Oc1cccc2ccccc12)C(=O)OCc1ccccc1.CC(NP(=O)(OCC1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@@H]2OC(C)(C)O[C@H]12)Oc1cccc2ccccc12)C(=O)OCc1ccccc1.CO.

What is the InChIKey of Benzyl 2-[[[(3aR,4R,6aR)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;benzyl 2-[[[(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-naphthalen-1-yloxyphosphoryl]amino]propanoate;methane;methanol?

The InChIKey is AETZYGXPSXSWDG-WIIDVTSOSA-O. The full InChI is InChI=1S/C34H38N3O9P.C34H36N3O9P.CH4O.CH4/c2*1-22(33(39)41-20-23-11-5-4-6-12-23)36-47(40,46-27-17-9-14-24-13-7-8-16-26(24)27)42-21-28-29-30(45-34(2,3)44-29)32(43-28)37-18-10-15-25(19-37)31(35)38;1-2;/h4-14,16-19,22,28-30,32H,15,20-21H2,1-3H3,(H2,35,38)(H,36,40);4-19,22,28-30,32H,20-21H2,1-3H3,(H2-,35,36,38,40);2H,1H3;1H4/p+1/t2*22?,28?,29-,30-,32-,47?;;/m11../s1.

What are the key properties of Benzyl 2-[[[(3aR,4R,6aR)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;benzyl 2-[[[(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-naphthalen-1-yloxyphosphoryl]amino]propanoate;methane;methanol?

Benzyl 2-[[[(3aR,4R,6aR)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;benzyl 2-[[[(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-naphthalen-1-yloxyphosphoryl]amino]propanoate;methane;methanol has a molecular weight of 1374.40 g/mol, XLogP of 9.71, 24 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl 2-[[[(3aR,4R,6aR)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;benzyl 2-[[[(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-naphthalen-1-yloxyphosphoryl]amino]propanoate;methane;methanol is sourced from PubChem (CID 157092125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157092125 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.