N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-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

C29H35N9O6+2 — CID 153469704

About N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-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-dioxo-3-phenylimidazolidin-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 153469704) has the molecular formula C29H35N9O6+2 and a molecular weight of 605.66 g/mol. Its IUPAC name is N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-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-dioxo-3-phenylimidazolidin-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: 153469704
• Molecular Formula: C29H35N9O6+2
• Molecular Weight: 605.66 g/mol
• Exact Mass: 605.27
• IUPAC Name: N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-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)CN(c6ccccc6)C5=O)C5[NH+]=C(N)NC54C3(O)O)cccc21
• InChI: InChI=1S/C29H33N9O6/c1-27(2)14-44-21-16(9-6-10-17(21)27)23(40)33-19-12-38-25(31)32-18(22-28(38,29(19,42)43)35-24(30)34-22)11-37-20(39)13-36(26(37)41)15-7-4-3-5-8-15/h3-10,18-19,22,42-43H,11-14H2,1-2H3,(H6,30,31,32,33,34,35,40)/p+2/t18-,19?,22?,28?/m0/s1
• InChIKey: NJKURBDVUOPHQR-LRRIWZMBSA-P
• XLogP: -4.02
• TPSA: 212.49 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.66
LogP ≤ 5	-4.02
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': 'hydantoin', '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-dioxo-3-phenylimidazolidin-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-dioxo-3-phenylimidazolidin-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 153469704) is N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-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-dioxo-3-phenylimidazolidin-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-dioxo-3-phenylimidazolidin-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)CN(c6ccccc6)C5=O)C5[NH+]=C(N)NC54C3(O)O)cccc21.

What is the InChIKey of N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-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 NJKURBDVUOPHQR-LRRIWZMBSA-P. The full InChI is InChI=1S/C29H33N9O6/c1-27(2)14-44-21-16(9-6-10-17(21)27)23(40)33-19-12-38-25(31)32-18(22-28(38,29(19,42)43)35-24(30)34-22)11-37-20(39)13-36(26(37)41)15-7-4-3-5-8-15/h3-10,18-19,22,42-43H,11-14H2,1-2H3,(H6,30,31,32,33,34,35,40)/p+2/t18-,19?,22?,28?/m0/s1.

What are the key properties of N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-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-dioxo-3-phenylimidazolidin-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 605.66 g/mol, XLogP of -4.02, 5 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-dioxo-3-phenylimidazolidin-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 153469704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).