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]purin-7-ium-9-yl]-3,3-dimethyl-1,2-dihydroindene-4-carboxamide

C25H33N8O5+ — CID 153469412

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]purin-7-ium-9-yl]-3,3-dimethyl-1,2-dihydroindene-4-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]purin-7-ium-9-yl]-3,3-dimethyl-1,2-dihydroindene-4-carboxamide (PubChem CID 153469412) has the molecular formula C25H33N8O5+ and a molecular weight of 525.59 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]purin-7-ium-9-yl]-3,3-dimethyl-1,2-dihydroindene-4-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]purin-7-ium-9-yl]-3,3-dimethyl-1,2-dihydroindene-4-carboxamide
• PubChem CID: 153469412
• Molecular Formula: C25H33N8O5+
• Molecular Weight: 525.59 g/mol
• Exact Mass: 525.26
• 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]purin-7-ium-9-yl]-3,3-dimethyl-1,2-dihydroindene-4-carboxamide
• SMILES: CC1(C)CCc2cccc(C(=O)NC3C[N+]4=C(N)N[C@@H](CN5C(=O)CCC5=O)[C@@H]5N=C(N)N[C@@]54C3(O)O)c21
• InChI: InChI=1S/C25H32N8O5/c1-23(2)9-8-12-4-3-5-13(18(12)23)20(36)29-15-11-33-22(27)28-14(10-32-16(34)6-7-17(32)35)19-24(33,25(15,37)38)31-21(26)30-19/h3-5,14-15,19,37-38H,6-11H2,1-2H3,(H6,26,27,28,29,30,31,36)/p+1/t14-,15?,19-,24-/m0/s1
• InChIKey: BKUPPFHZWSSKMX-BDKJQRSQSA-O
• XLogP: -2.87
• TPSA: 198.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.59
LogP ≤ 5	-2.87
H-Bond Donors ≤ 5	7
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]purin-7-ium-9-yl]-3,3-dimethyl-1,2-dihydroindene-4-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]purin-7-ium-9-yl]-3,3-dimethyl-1,2-dihydroindene-4-carboxamide (CID 153469412) 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]purin-7-ium-9-yl]-3,3-dimethyl-1,2-dihydroindene-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-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-9-yl]-3,3-dimethyl-1,2-dihydroindene-4-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]purin-7-ium-9-yl]-3,3-dimethyl-1,2-dihydroindene-4-carboxamide is CC1(C)CCc2cccc(C(=O)NC3C[N+]4=C(N)N[C@@H](CN5C(=O)CCC5=O)[C@@H]5N=C(N)N[C@@]54C3(O)O)c21.

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]purin-7-ium-9-yl]-3,3-dimethyl-1,2-dihydroindene-4-carboxamide?

The InChIKey is BKUPPFHZWSSKMX-BDKJQRSQSA-O. The full InChI is InChI=1S/C25H32N8O5/c1-23(2)9-8-12-4-3-5-13(18(12)23)20(36)29-15-11-33-22(27)28-14(10-32-16(34)6-7-17(32)35)19-24(33,25(15,37)38)31-21(26)30-19/h3-5,14-15,19,37-38H,6-11H2,1-2H3,(H6,26,27,28,29,30,31,36)/p+1/t14-,15?,19-,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]purin-7-ium-9-yl]-3,3-dimethyl-1,2-dihydroindene-4-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]purin-7-ium-9-yl]-3,3-dimethyl-1,2-dihydroindene-4-carboxamide has a molecular weight of 525.59 g/mol, XLogP of -2.87, 4 rotatable bonds, 7 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]purin-7-ium-9-yl]-3,3-dimethyl-1,2-dihydroindene-4-carboxamide is sourced from PubChem (CID 153469412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).