N-[(3aS,4S,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]-1,3-dihydro-2-benzofuran-4-carboxamide

C22H27N8O6+ — CID 164845795

About N-[(3aS,4S,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]-1,3-dihydro-2-benzofuran-4-carboxamide

N-[(3aS,4S,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]-1,3-dihydro-2-benzofuran-4-carboxamide (PubChem CID 164845795) has the molecular formula C22H27N8O6+ and a molecular weight of 499.51 g/mol. Its IUPAC name is N-[(3aS,4S,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]-1,3-dihydro-2-benzofuran-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3aS,4S,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]-1,3-dihydro-2-benzofuran-4-carboxamide
• PubChem CID: 164845795
• Molecular Formula: C22H27N8O6+
• Molecular Weight: 499.51 g/mol
• Exact Mass: 499.20
• IUPAC Name: N-[(3aS,4S,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]-1,3-dihydro-2-benzofuran-4-carboxamide
• SMILES: NC1=N[C@@H](CN2C(=O)CCC2=O)[C@@H]2[NH+]=C(N)N[C@]23N1CC(NC(=O)c1cccc2c1COC2)C3(O)O
• InChI: InChI=1S/C22H26N8O6/c23-19-27-17-13(6-29-15(31)4-5-16(29)32)25-20(24)30-7-14(22(34,35)21(17,30)28-19)26-18(33)11-3-1-2-10-8-36-9-12(10)11/h1-3,13-14,17,34-35H,4-9H2,(H2,24,25)(H,26,33)(H3,23,27,28)/p+1/t13-,14?,17-,21-/m0/s1
• InChIKey: GHOINASNLQCRCM-RFQBGIPPSA-O
• XLogP: -5.28
• TPSA: 209.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	499.51
LogP ≤ 5	-5.28
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 N-[(3aS,4S,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]-1,3-dihydro-2-benzofuran-4-carboxamide?

The IUPAC name of N-[(3aS,4S,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]-1,3-dihydro-2-benzofuran-4-carboxamide (CID 164845795) is N-[(3aS,4S,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]-1,3-dihydro-2-benzofuran-4-carboxamide.

What is the SMILES notation for N-[(3aS,4S,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]-1,3-dihydro-2-benzofuran-4-carboxamide?

The canonical SMILES for N-[(3aS,4S,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]-1,3-dihydro-2-benzofuran-4-carboxamide is NC1=N[C@@H](CN2C(=O)CCC2=O)[C@@H]2[NH+]=C(N)N[C@]23N1CC(NC(=O)c1cccc2c1COC2)C3(O)O.

What is the InChIKey of N-[(3aS,4S,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]-1,3-dihydro-2-benzofuran-4-carboxamide?

The InChIKey is GHOINASNLQCRCM-RFQBGIPPSA-O. The full InChI is InChI=1S/C22H26N8O6/c23-19-27-17-13(6-29-15(31)4-5-16(29)32)25-20(24)30-7-14(22(34,35)21(17,30)28-19)26-18(33)11-3-1-2-10-8-36-9-12(10)11/h1-3,13-14,17,34-35H,4-9H2,(H2,24,25)(H,26,33)(H3,23,27,28)/p+1/t13-,14?,17-,21-/m0/s1.

What are the key properties of N-[(3aS,4S,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]-1,3-dihydro-2-benzofuran-4-carboxamide?

N-[(3aS,4S,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]-1,3-dihydro-2-benzofuran-4-carboxamide has a molecular weight of 499.51 g/mol, XLogP of -5.28, 4 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,4S,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]-1,3-dihydro-2-benzofuran-4-carboxamide is sourced from PubChem (CID 164845795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).