[(3aS,4S,9S,10aS)-2,6-diamino-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl] 2,5-bis(trifluoromethyl)benzoate

C26H22F6N7O6+ — CID 140804521

About [(3aS,4S,9S,10aS)-2,6-diamino-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl] 2,5-bis(trifluoromethyl)benzoate

[(3aS,4S,9S,10aS)-2,6-diamino-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl] 2,5-bis(trifluoromethyl)benzoate (PubChem CID 140804521) has the molecular formula C26H22F6N7O6+ and a molecular weight of 642.49 g/mol. Its IUPAC name is [(3aS,4S,9S,10aS)-2,6-diamino-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl] 2,5-bis(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: [(3aS,4S,9S,10aS)-2,6-diamino-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl] 2,5-bis(trifluoromethyl)benzoate
• PubChem CID: 140804521
• Molecular Formula: C26H22F6N7O6+
• Molecular Weight: 642.49 g/mol
• Exact Mass: 642.15
• IUPAC Name: [(3aS,4S,9S,10aS)-2,6-diamino-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl] 2,5-bis(trifluoromethyl)benzoate
• SMILES: NC1=N[C@@H](CN2C(=O)c3ccccc3C2=O)[C@@H]2[NH+]=C(N)N[C@]23N1C[C@H](OC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F)C3(O)O
• InChI: InChI=1S/C26H21F6N7O6/c27-25(28,29)10-5-6-14(26(30,31)32)13(7-10)20(42)45-16-9-39-22(34)35-15(17-23(39,24(16,43)44)37-21(33)36-17)8-38-18(40)11-3-1-2-4-12(11)19(38)41/h1-7,15-17,43-44H,8-9H2,(H2,34,35)(H3,33,36,37)/p+1/t15-,16-,17-,23-/m0/s1
• InChIKey: BTRGMJDPUSNCAR-DSFVOBFGSA-O
• XLogP: -1.70
• TPSA: 197.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.49
LogP ≤ 5	-1.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,9S,10aS)-2,6-diamino-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl] 2,5-bis(trifluoromethyl)benzoate?

The IUPAC name of [(3aS,4S,9S,10aS)-2,6-diamino-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl] 2,5-bis(trifluoromethyl)benzoate (CID 140804521) is [(3aS,4S,9S,10aS)-2,6-diamino-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl] 2,5-bis(trifluoromethyl)benzoate.

What is the SMILES notation for [(3aS,4S,9S,10aS)-2,6-diamino-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl] 2,5-bis(trifluoromethyl)benzoate?

The canonical SMILES for [(3aS,4S,9S,10aS)-2,6-diamino-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl] 2,5-bis(trifluoromethyl)benzoate is NC1=N[C@@H](CN2C(=O)c3ccccc3C2=O)[C@@H]2[NH+]=C(N)N[C@]23N1C[C@H](OC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F)C3(O)O.

What is the InChIKey of [(3aS,4S,9S,10aS)-2,6-diamino-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl] 2,5-bis(trifluoromethyl)benzoate?

The InChIKey is BTRGMJDPUSNCAR-DSFVOBFGSA-O. The full InChI is InChI=1S/C26H21F6N7O6/c27-25(28,29)10-5-6-14(26(30,31)32)13(7-10)20(42)45-16-9-39-22(34)35-15(17-23(39,24(16,43)44)37-21(33)36-17)8-38-18(40)11-3-1-2-4-12(11)19(38)41/h1-7,15-17,43-44H,8-9H2,(H2,34,35)(H3,33,36,37)/p+1/t15-,16-,17-,23-/m0/s1.

What are the key properties of [(3aS,4S,9S,10aS)-2,6-diamino-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl] 2,5-bis(trifluoromethyl)benzoate?

[(3aS,4S,9S,10aS)-2,6-diamino-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl] 2,5-bis(trifluoromethyl)benzoate has a molecular weight of 642.49 g/mol, XLogP of -1.70, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4S,9S,10aS)-2,6-diamino-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl] 2,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 140804521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).