N-[(3aS,4S,10aS)-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]-2-methoxynaphthalene-1-carboxamide

C25H30N8O6+2 — CID 153469591

About N-[(3aS,4S,10aS)-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]-2-methoxynaphthalene-1-carboxamide

N-[(3aS,4S,10aS)-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]-2-methoxynaphthalene-1-carboxamide (PubChem CID 153469591) has the molecular formula C25H30N8O6+2 and a molecular weight of 538.57 g/mol. Its IUPAC name is N-[(3aS,4S,10aS)-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]-2-methoxynaphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[(3aS,4S,10aS)-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]-2-methoxynaphthalene-1-carboxamide
• PubChem CID: 153469591
• Molecular Formula: C25H30N8O6+2
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.23
• IUPAC Name: N-[(3aS,4S,10aS)-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]-2-methoxynaphthalene-1-carboxamide
• SMILES: COc1ccc2ccccc2c1C(=O)NC1C[N+]2=C(N)N[C@@H](CN3C(=O)CCC3=O)[C@@H]3[NH+]=C(N)N[C@@]32C1(O)O
• InChI: InChI=1S/C25H28N8O6/c1-39-15-7-6-12-4-2-3-5-13(12)19(15)21(36)29-16-11-33-23(27)28-14(10-32-17(34)8-9-18(32)35)20-24(33,25(16,37)38)31-22(26)30-20/h2-7,14,16,20,37-38H,8-11H2,1H3,(H6,26,27,28,29,30,31,36)/p+2/t14-,16?,20-,24-/m0/s1
• InChIKey: KOGOJBJQQGGCLW-REEKHQAUSA-P
• XLogP: -4.85
• TPSA: 209.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	-4.85
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,10aS)-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]-2-methoxynaphthalene-1-carboxamide?

The IUPAC name of N-[(3aS,4S,10aS)-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]-2-methoxynaphthalene-1-carboxamide (CID 153469591) is N-[(3aS,4S,10aS)-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]-2-methoxynaphthalene-1-carboxamide.

What is the SMILES notation for N-[(3aS,4S,10aS)-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]-2-methoxynaphthalene-1-carboxamide?

The canonical SMILES for N-[(3aS,4S,10aS)-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]-2-methoxynaphthalene-1-carboxamide is COc1ccc2ccccc2c1C(=O)NC1C[N+]2=C(N)N[C@@H](CN3C(=O)CCC3=O)[C@@H]3[NH+]=C(N)N[C@@]32C1(O)O.

What is the InChIKey of N-[(3aS,4S,10aS)-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]-2-methoxynaphthalene-1-carboxamide?

The InChIKey is KOGOJBJQQGGCLW-REEKHQAUSA-P. The full InChI is InChI=1S/C25H28N8O6/c1-39-15-7-6-12-4-2-3-5-13(12)19(15)21(36)29-16-11-33-23(27)28-14(10-32-17(34)8-9-18(32)35)20-24(33,25(16,37)38)31-22(26)30-20/h2-7,14,16,20,37-38H,8-11H2,1H3,(H6,26,27,28,29,30,31,36)/p+2/t14-,16?,20-,24-/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-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-2-methoxynaphthalene-1-carboxamide?

N-[(3aS,4S,10aS)-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]-2-methoxynaphthalene-1-carboxamide has a molecular weight of 538.57 g/mol, XLogP of -4.85, 5 rotatable bonds, 8 hydrogen bond donors, and 10 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-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-2-methoxynaphthalene-1-carboxamide is sourced from PubChem (CID 153469591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).