cyclohexyl (2S)-2-[[[(3aS,4R,6R)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C29H39N3O9P+ — CID 129125645

About cyclohexyl (2S)-2-[[[(3aS,4R,6R)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate

cyclohexyl (2S)-2-[[[(3aS,4R,6R)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 129125645) has the molecular formula C29H39N3O9P+ and a molecular weight of 604.62 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[[(3aS,4R,6R)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl (2S)-2-[[[(3aS,4R,6R)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 129125645
• Molecular Formula: C29H39N3O9P+
• Molecular Weight: 604.62 g/mol
• Exact Mass: 604.24
• IUPAC Name: cyclohexyl (2S)-2-[[[(3aS,4R,6R)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C[C@H](NP(=O)(OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H]2OC(C)(C)OC12)Oc1ccccc1)C(=O)OC1CCCCC1
• InChI: InChI=1S/C29H38N3O9P/c1-19(28(34)37-21-12-6-4-7-13-21)31-42(35,41-22-14-8-5-9-15-22)36-18-23-24-25(40-29(2,3)39-24)27(38-23)32-16-10-11-20(17-32)26(30)33/h5,8-11,14-17,19,21,23-25,27H,4,6-7,12-13,18H2,1-3H3,(H2-,30,31,33,35)/p+1/t19-,23+,24?,25-,27+,42?/m0/s1
• InChIKey: URKKVGVVKVRYBW-DMLJQDHGSA-O
• XLogP: 3.55
• TPSA: 148.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.62
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 cyclohexyl (2S)-2-[[[(3aS,4R,6R)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of cyclohexyl (2S)-2-[[[(3aS,4R,6R)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 129125645) is cyclohexyl (2S)-2-[[[(3aS,4R,6R)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for cyclohexyl (2S)-2-[[[(3aS,4R,6R)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for cyclohexyl (2S)-2-[[[(3aS,4R,6R)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H]2OC(C)(C)OC12)Oc1ccccc1)C(=O)OC1CCCCC1.

What is the InChIKey of cyclohexyl (2S)-2-[[[(3aS,4R,6R)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is URKKVGVVKVRYBW-DMLJQDHGSA-O. The full InChI is InChI=1S/C29H38N3O9P/c1-19(28(34)37-21-12-6-4-7-13-21)31-42(35,41-22-14-8-5-9-15-22)36-18-23-24-25(40-29(2,3)39-24)27(38-23)32-16-10-11-20(17-32)26(30)33/h5,8-11,14-17,19,21,23-25,27H,4,6-7,12-13,18H2,1-3H3,(H2-,30,31,33,35)/p+1/t19-,23+,24?,25-,27+,42?/m0/s1.

What are the key properties of cyclohexyl (2S)-2-[[[(3aS,4R,6R)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

cyclohexyl (2S)-2-[[[(3aS,4R,6R)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 604.62 g/mol, XLogP of 3.55, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2S)-2-[[[(3aS,4R,6R)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 129125645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).