N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3,3-dimethyl-2H-1-benzofuran-7-carboxamide

C24H32N8O6+2 — CID 147424678

About N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3,3-dimethyl-2H-1-benzofuran-7-carboxamide

N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3,3-dimethyl-2H-1-benzofuran-7-carboxamide (PubChem CID 147424678) has the molecular formula C24H32N8O6+2 and a molecular weight of 528.57 g/mol. Its IUPAC name is N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3,3-dimethyl-2H-1-benzofuran-7-carboxamide.

Molecular Properties

• Compound Name: N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3,3-dimethyl-2H-1-benzofuran-7-carboxamide
• PubChem CID: 147424678
• Molecular Formula: C24H32N8O6+2
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.24
• IUPAC Name: N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3,3-dimethyl-2H-1-benzofuran-7-carboxamide
• SMILES: CC1(C)COc2c(C(=O)NC3C[N+]4=C(N)N[C@@H](CN5C(=O)CCC5=O)C5[NH+]=C(N)NC54C3(O)O)cccc21
• InChI: InChI=1S/C24H30N8O6/c1-22(2)10-38-17-11(4-3-5-12(17)22)19(35)28-14-9-32-21(26)27-13(8-31-15(33)6-7-16(31)34)18-23(32,24(14,36)37)30-20(25)29-18/h3-5,13-14,18,36-37H,6-10H2,1-2H3,(H6,25,26,27,28,29,30,35)/p+2/t13-,14?,18?,23?/m0/s1
• InChIKey: IZPFEARYDCTTNJ-BOMSAZKTSA-P
• XLogP: -5.34
• TPSA: 209.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	-5.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3,3-dimethyl-2H-1-benzofuran-7-carboxamide?

The IUPAC name of N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3,3-dimethyl-2H-1-benzofuran-7-carboxamide (CID 147424678) is N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3,3-dimethyl-2H-1-benzofuran-7-carboxamide.

What is the SMILES notation for N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3,3-dimethyl-2H-1-benzofuran-7-carboxamide?

The canonical SMILES for N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3,3-dimethyl-2H-1-benzofuran-7-carboxamide is CC1(C)COc2c(C(=O)NC3C[N+]4=C(N)N[C@@H](CN5C(=O)CCC5=O)C5[NH+]=C(N)NC54C3(O)O)cccc21.

What is the InChIKey of N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3,3-dimethyl-2H-1-benzofuran-7-carboxamide?

The InChIKey is IZPFEARYDCTTNJ-BOMSAZKTSA-P. The full InChI is InChI=1S/C24H30N8O6/c1-22(2)10-38-17-11(4-3-5-12(17)22)19(35)28-14-9-32-21(26)27-13(8-31-15(33)6-7-16(31)34)18-23(32,24(14,36)37)30-20(25)29-18/h3-5,13-14,18,36-37H,6-10H2,1-2H3,(H6,25,26,27,28,29,30,35)/p+2/t13-,14?,18?,23?/m0/s1.

What are the key properties of N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3,3-dimethyl-2H-1-benzofuran-7-carboxamide?

N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3,3-dimethyl-2H-1-benzofuran-7-carboxamide has a molecular weight of 528.57 g/mol, XLogP of -5.34, 4 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3,3-dimethyl-2H-1-benzofuran-7-carboxamide is sourced from PubChem (CID 147424678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).