N-[(9S)-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]-2,2-dimethyl-1,3-dihydroindene-4-carboxamide

C25H34N8O5+2 — CID 163508134

About N-[(9S)-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]-2,2-dimethyl-1,3-dihydroindene-4-carboxamide

N-[(9S)-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]-2,2-dimethyl-1,3-dihydroindene-4-carboxamide (PubChem CID 163508134) has the molecular formula C25H34N8O5+2 and a molecular weight of 526.60 g/mol. Its IUPAC name is N-[(9S)-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]-2,2-dimethyl-1,3-dihydroindene-4-carboxamide.

Molecular Properties

• Compound Name: N-[(9S)-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]-2,2-dimethyl-1,3-dihydroindene-4-carboxamide
• PubChem CID: 163508134
• Molecular Formula: C25H34N8O5+2
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.26
• IUPAC Name: N-[(9S)-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]-2,2-dimethyl-1,3-dihydroindene-4-carboxamide
• SMILES: CC1(C)Cc2cccc(C(=O)N[C@H]3C[N+]4=C(N)NC(CN5C(=O)CCC5=O)C5[NH+]=C(N)NC54C3(O)O)c2C1
• InChI: InChI=1S/C25H32N8O5/c1-23(2)8-12-4-3-5-13(14(12)9-23)20(36)29-16-11-33-22(27)28-15(10-32-17(34)6-7-18(32)35)19-24(33,25(16,37)38)31-21(26)30-19/h3-5,15-16,19,37-38H,6-11H2,1-2H3,(H6,26,27,28,29,30,31,36)/p+2/t15?,16-,19?,24?/m0/s1
• InChIKey: KMHKNWJFLMEIJE-OTXXINLISA-P
• XLogP: -4.88
• TPSA: 200.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	-4.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

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-[(9S)-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]-2,2-dimethyl-1,3-dihydroindene-4-carboxamide?

The IUPAC name of N-[(9S)-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]-2,2-dimethyl-1,3-dihydroindene-4-carboxamide (CID 163508134) is N-[(9S)-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]-2,2-dimethyl-1,3-dihydroindene-4-carboxamide.

What is the SMILES notation for N-[(9S)-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]-2,2-dimethyl-1,3-dihydroindene-4-carboxamide?

The canonical SMILES for N-[(9S)-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]-2,2-dimethyl-1,3-dihydroindene-4-carboxamide is CC1(C)Cc2cccc(C(=O)N[C@H]3C[N+]4=C(N)NC(CN5C(=O)CCC5=O)C5[NH+]=C(N)NC54C3(O)O)c2C1.

What is the InChIKey of N-[(9S)-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]-2,2-dimethyl-1,3-dihydroindene-4-carboxamide?

The InChIKey is KMHKNWJFLMEIJE-OTXXINLISA-P. The full InChI is InChI=1S/C25H32N8O5/c1-23(2)8-12-4-3-5-13(14(12)9-23)20(36)29-16-11-33-22(27)28-15(10-32-17(34)6-7-18(32)35)19-24(33,25(16,37)38)31-21(26)30-19/h3-5,15-16,19,37-38H,6-11H2,1-2H3,(H6,26,27,28,29,30,31,36)/p+2/t15?,16-,19?,24?/m0/s1.

What are the key properties of N-[(9S)-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]-2,2-dimethyl-1,3-dihydroindene-4-carboxamide?

N-[(9S)-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]-2,2-dimethyl-1,3-dihydroindene-4-carboxamide has a molecular weight of 526.60 g/mol, XLogP of -4.88, 4 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(9S)-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]-2,2-dimethyl-1,3-dihydroindene-4-carboxamide is sourced from PubChem (CID 163508134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).