[(3aS,9S)-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] N-[[3-(trifluoromethyl)phenyl]methyl]carbamate

C22H26F3N8O6+ — CID 152890313

About [(3aS,9S)-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] N-[[3-(trifluoromethyl)phenyl]methyl]carbamate

[(3aS,9S)-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] N-[[3-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 152890313) has the molecular formula C22H26F3N8O6+ and a molecular weight of 555.49 g/mol. Its IUPAC name is [(3aS,9S)-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] N-[[3-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: [(3aS,9S)-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] N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
• PubChem CID: 152890313
• Molecular Formula: C22H26F3N8O6+
• Molecular Weight: 555.49 g/mol
• Exact Mass: 555.19
• IUPAC Name: [(3aS,9S)-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] N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
• SMILES: NC1=NC(CN2C(=O)CCC2=O)C2[NH+]=C(N)NC23N1C[C@H](OC(=O)NCc1cccc(C(F)(F)F)c1)C3(O)O
• InChI: InChI=1S/C22H25F3N8O6/c23-22(24,25)11-3-1-2-10(6-11)7-28-19(36)39-13-9-33-18(27)29-12(8-32-14(34)4-5-15(32)35)16-20(33,21(13,37)38)31-17(26)30-16/h1-3,6,12-13,16,37-38H,4-5,7-9H2,(H2,27,29)(H,28,36)(H3,26,30,31)/p+1/t12?,13-,16?,20?/m0/s1
• InChIKey: UDICUHFHBRKLST-XKKNEPRRSA-O
• XLogP: -3.79
• TPSA: 209.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	555.49
LogP ≤ 5	-3.79
H-Bond Donors ≤ 5	7
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,9S)-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] N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?

The IUPAC name of [(3aS,9S)-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] N-[[3-(trifluoromethyl)phenyl]methyl]carbamate (CID 152890313) is [(3aS,9S)-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] N-[[3-(trifluoromethyl)phenyl]methyl]carbamate.

What is the SMILES notation for [(3aS,9S)-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] N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?

The canonical SMILES for [(3aS,9S)-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] N-[[3-(trifluoromethyl)phenyl]methyl]carbamate is NC1=NC(CN2C(=O)CCC2=O)C2[NH+]=C(N)NC23N1C[C@H](OC(=O)NCc1cccc(C(F)(F)F)c1)C3(O)O.

What is the InChIKey of [(3aS,9S)-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] N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?

The InChIKey is UDICUHFHBRKLST-XKKNEPRRSA-O. The full InChI is InChI=1S/C22H25F3N8O6/c23-22(24,25)11-3-1-2-10(6-11)7-28-19(36)39-13-9-33-18(27)29-12(8-32-14(34)4-5-15(32)35)16-20(33,21(13,37)38)31-17(26)30-16/h1-3,6,12-13,16,37-38H,4-5,7-9H2,(H2,27,29)(H,28,36)(H3,26,30,31)/p+1/t12?,13-,16?,20?/m0/s1.

What are the key properties of [(3aS,9S)-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] N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?

[(3aS,9S)-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] N-[[3-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 555.49 g/mol, XLogP of -3.79, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,9S)-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] N-[[3-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 152890313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).