N-[(4S,9S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-phenylbenzamide

C26H28N8O4 — CID 145288238

About N-[(4S,9S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-phenylbenzamide

N-[(4S,9S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-phenylbenzamide (PubChem CID 145288238) has the molecular formula C26H28N8O4 and a molecular weight of 516.56 g/mol. Its IUPAC name is N-[(4S,9S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-phenylbenzamide.

Molecular Properties

• Compound Name: N-[(4S,9S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-phenylbenzamide
• PubChem CID: 145288238
• Molecular Formula: C26H28N8O4
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.22
• IUPAC Name: N-[(4S,9S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-phenylbenzamide
• SMILES: NC1=NC2[C@H](CN3C(=O)CCC3=O)N=C(N)N3C[C@H](NC(=O)c4cccc(-c5ccccc5)c4)[C@@H](O)C23N1
• InChI: InChI=1S/C26H28N8O4/c27-24-31-21-17(12-33-19(35)9-10-20(33)36)30-25(28)34-13-18(22(37)26(21,34)32-24)29-23(38)16-8-4-7-15(11-16)14-5-2-1-3-6-14/h1-8,11,17-18,21-22,37H,9-10,12-13H2,(H2,28,30)(H,29,38)(H3,27,31,32)/t17-,18-,21?,22+,26?/m0/s1
• InChIKey: PXLADHJMXOGLAE-QJIINRDHSA-N
• XLogP: -1.04
• TPSA: 178.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	-1.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4S,9S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-phenylbenzamide?

The IUPAC name of N-[(4S,9S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-phenylbenzamide (CID 145288238) is N-[(4S,9S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-phenylbenzamide.

What is the SMILES notation for N-[(4S,9S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-phenylbenzamide?

The canonical SMILES for N-[(4S,9S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-phenylbenzamide is NC1=NC2[C@H](CN3C(=O)CCC3=O)N=C(N)N3C[C@H](NC(=O)c4cccc(-c5ccccc5)c4)[C@@H](O)C23N1.

What is the InChIKey of N-[(4S,9S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-phenylbenzamide?

The InChIKey is PXLADHJMXOGLAE-QJIINRDHSA-N. The full InChI is InChI=1S/C26H28N8O4/c27-24-31-21-17(12-33-19(35)9-10-20(33)36)30-25(28)34-13-18(22(37)26(21,34)32-24)29-23(38)16-8-4-7-15(11-16)14-5-2-1-3-6-14/h1-8,11,17-18,21-22,37H,9-10,12-13H2,(H2,28,30)(H,29,38)(H3,27,31,32)/t17-,18-,21?,22+,26?/m0/s1.

What are the key properties of N-[(4S,9S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-phenylbenzamide?

N-[(4S,9S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-phenylbenzamide has a molecular weight of 516.56 g/mol, XLogP of -1.04, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,9S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-phenylbenzamide is sourced from PubChem (CID 145288238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).