[(3aS,4S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-9-yl] 2,3-difluorobenzoate

C17H21F2N6O4+ — CID 159992262

About [(3aS,4S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-9-yl] 2,3-difluorobenzoate

[(3aS,4S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-9-yl] 2,3-difluorobenzoate (PubChem CID 159992262) has the molecular formula C17H21F2N6O4+ and a molecular weight of 411.39 g/mol. Its IUPAC name is [(3aS,4S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-9-yl] 2,3-difluorobenzoate.

Molecular Properties

• Compound Name: [(3aS,4S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-9-yl] 2,3-difluorobenzoate
• PubChem CID: 159992262
• Molecular Formula: C17H21F2N6O4+
• Molecular Weight: 411.39 g/mol
• Exact Mass: 411.16
• IUPAC Name: [(3aS,4S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-9-yl] 2,3-difluorobenzoate
• SMILES: CC[C@@H]1NC(N)=[N+]2C[C@H](OC(=O)c3cccc(F)c3F)C(O)(O)[C@@]23NC(N)=N[C@@H]13
• InChI: InChI=1S/C17H20F2N6O4/c1-2-9-12-16(24-14(20)23-12)17(27,28)10(6-25(16)15(21)22-9)29-13(26)7-4-3-5-8(18)11(7)19/h3-5,9-10,12,27-28H,2,6H2,1H3,(H5,20,21,22,23,24)/p+1/t9-,10-,12-,16-/m0/s1
• InChIKey: FMDOLWSFURQXJE-ZZTKVPBPSA-O
• XLogP: -2.12
• TPSA: 158.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.39
LogP ≤ 5	-2.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-9-yl] 2,3-difluorobenzoate?

The IUPAC name of [(3aS,4S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-9-yl] 2,3-difluorobenzoate (CID 159992262) is [(3aS,4S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-9-yl] 2,3-difluorobenzoate.

What is the SMILES notation for [(3aS,4S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-9-yl] 2,3-difluorobenzoate?

The canonical SMILES for [(3aS,4S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-9-yl] 2,3-difluorobenzoate is CC[C@@H]1NC(N)=[N+]2C[C@H](OC(=O)c3cccc(F)c3F)C(O)(O)[C@@]23NC(N)=N[C@@H]13.

What is the InChIKey of [(3aS,4S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-9-yl] 2,3-difluorobenzoate?

The InChIKey is FMDOLWSFURQXJE-ZZTKVPBPSA-O. The full InChI is InChI=1S/C17H20F2N6O4/c1-2-9-12-16(24-14(20)23-12)17(27,28)10(6-25(16)15(21)22-9)29-13(26)7-4-3-5-8(18)11(7)19/h3-5,9-10,12,27-28H,2,6H2,1H3,(H5,20,21,22,23,24)/p+1/t9-,10-,12-,16-/m0/s1.

What are the key properties of [(3aS,4S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-9-yl] 2,3-difluorobenzoate?

[(3aS,4S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-9-yl] 2,3-difluorobenzoate has a molecular weight of 411.39 g/mol, XLogP of -2.12, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-9-yl] 2,3-difluorobenzoate is sourced from PubChem (CID 159992262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).