2,3-dichloro-N-[(4S,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]benzamide

C20H22Cl2N8O4 — CID 166717395

About 2,3-dichloro-N-[(4S,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]benzamide

2,3-dichloro-N-[(4S,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]benzamide (PubChem CID 166717395) has the molecular formula C20H22Cl2N8O4 and a molecular weight of 509.35 g/mol. Its IUPAC name is 2,3-dichloro-N-[(4S,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]benzamide.

Molecular Properties

• Compound Name: 2,3-dichloro-N-[(4S,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]benzamide
• PubChem CID: 166717395
• Molecular Formula: C20H22Cl2N8O4
• Molecular Weight: 509.35 g/mol
• Exact Mass: 508.11
• IUPAC Name: 2,3-dichloro-N-[(4S,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]benzamide
• SMILES: NC1=NC2[C@H](CN3C(=O)CCC3=O)N=C(N)N3CC(NC(=O)c4cccc(Cl)c4Cl)[C@@H](O)C23N1
• InChI: InChI=1S/C20H22Cl2N8O4/c21-9-3-1-2-8(14(9)22)17(34)25-11-7-30-19(24)26-10(6-29-12(31)4-5-13(29)32)15-20(30,16(11)33)28-18(23)27-15/h1-3,10-11,15-16,33H,4-7H2,(H2,24,26)(H,25,34)(H3,23,27,28)/t10-,11?,15?,16+,20?/m0/s1
• InChIKey: XKMKMEHJQZSJLZ-KMORZYEFSA-N
• XLogP: -1.40
• TPSA: 178.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.35
LogP ≤ 5	-1.40
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 2,3-dichloro-N-[(4S,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]benzamide?

The IUPAC name of 2,3-dichloro-N-[(4S,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]benzamide (CID 166717395) is 2,3-dichloro-N-[(4S,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]benzamide.

What is the SMILES notation for 2,3-dichloro-N-[(4S,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]benzamide?

The canonical SMILES for 2,3-dichloro-N-[(4S,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]benzamide is NC1=NC2[C@H](CN3C(=O)CCC3=O)N=C(N)N3CC(NC(=O)c4cccc(Cl)c4Cl)[C@@H](O)C23N1.

What is the InChIKey of 2,3-dichloro-N-[(4S,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]benzamide?

The InChIKey is XKMKMEHJQZSJLZ-KMORZYEFSA-N. The full InChI is InChI=1S/C20H22Cl2N8O4/c21-9-3-1-2-8(14(9)22)17(34)25-11-7-30-19(24)26-10(6-29-12(31)4-5-13(29)32)15-20(30,16(11)33)28-18(23)27-15/h1-3,10-11,15-16,33H,4-7H2,(H2,24,26)(H,25,34)(H3,23,27,28)/t10-,11?,15?,16+,20?/m0/s1.

What are the key properties of 2,3-dichloro-N-[(4S,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]benzamide?

2,3-dichloro-N-[(4S,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]benzamide has a molecular weight of 509.35 g/mol, XLogP of -1.40, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dichloro-N-[(4S,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]benzamide is sourced from PubChem (CID 166717395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).