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

C20H23F3N7O7S+ — CID 140804483

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

[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 140804483) has the molecular formula C20H23F3N7O7S+ and a molecular weight of 562.51 g/mol. Its IUPAC name is [(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

• Compound Name: [(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl] 3-(trifluoromethyl)benzenesulfonate
• PubChem CID: 140804483
• Molecular Formula: C20H23F3N7O7S+
• Molecular Weight: 562.51 g/mol
• Exact Mass: 562.13
• IUPAC Name: [(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl] 3-(trifluoromethyl)benzenesulfonate
• SMILES: NC1=N[C@@H](CN2C(=O)CCC2=O)[C@@H]2[NH+]=C(N)N[C@]23N1C[C@H](OS(=O)(=O)c1cccc(C(F)(F)F)c1)C3(O)O
• InChI: InChI=1S/C20H22F3N7O7S/c21-20(22,23)9-2-1-3-10(6-9)38(35,36)37-12-8-30-17(25)26-11(7-29-13(31)4-5-14(29)32)15-18(30,19(12,33)34)28-16(24)27-15/h1-3,6,11-12,15,33-34H,4-5,7-8H2,(H2,25,26)(H3,24,27,28)/p+1/t11-,12-,15-,18-/m0/s1
• InChIKey: LZEUZLIMNIOUTA-LLXPTAGJSA-O
• XLogP: -4.31
• TPSA: 214.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	562.51
LogP ≤ 5	-4.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl] 3-(trifluoromethyl)benzenesulfonate (CID 140804483) is [(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl] 3-(trifluoromethyl)benzenesulfonate.

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

The canonical SMILES for [(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl] 3-(trifluoromethyl)benzenesulfonate is NC1=N[C@@H](CN2C(=O)CCC2=O)[C@@H]2[NH+]=C(N)N[C@]23N1C[C@H](OS(=O)(=O)c1cccc(C(F)(F)F)c1)C3(O)O.

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

The InChIKey is LZEUZLIMNIOUTA-LLXPTAGJSA-O. The full InChI is InChI=1S/C20H22F3N7O7S/c21-20(22,23)9-2-1-3-10(6-9)38(35,36)37-12-8-30-17(25)26-11(7-29-13(31)4-5-14(29)32)15-18(30,19(12,33)34)28-16(24)27-15/h1-3,6,11-12,15,33-34H,4-5,7-8H2,(H2,25,26)(H3,24,27,28)/p+1/t11-,12-,15-,18-/m0/s1.

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

[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 562.51 g/mol, XLogP of -4.31, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 140804483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).