[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate

C20H18N6O7 — CID 55379014

About [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate

[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate (PubChem CID 55379014) has the molecular formula C20H18N6O7 and a molecular weight of 454.40 g/mol. Its IUPAC name is [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate.

Molecular Properties

• Compound Name: [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
• PubChem CID: 55379014
• Molecular Formula: C20H18N6O7
• Molecular Weight: 454.40 g/mol
• Exact Mass: 454.12
• IUPAC Name: [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
• SMILES: CN1C(=O)c2ccc(NC(=O)COC(=O)Cn3c(=O)c4c(ncn4C)n(C)c3=O)cc2C1=O
• InChI: InChI=1S/C20H18N6O7/c1-23-9-21-16-15(23)19(31)26(20(32)24(16)2)7-14(28)33-8-13(27)22-10-4-5-11-12(6-10)18(30)25(3)17(11)29/h4-6,9H,7-8H2,1-3H3,(H,22,27)
• InChIKey: RPCJNMSOACYNSB-UHFFFAOYSA-N
• XLogP: -1.16
• TPSA: 154.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.40
LogP ≤ 5	-1.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate?

The IUPAC name of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate (CID 55379014) is [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate.

What is the SMILES notation for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate?

The canonical SMILES for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate is CN1C(=O)c2ccc(NC(=O)COC(=O)Cn3c(=O)c4c(ncn4C)n(C)c3=O)cc2C1=O.

What is the InChIKey of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate?

The InChIKey is RPCJNMSOACYNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O7/c1-23-9-21-16-15(23)19(31)26(20(32)24(16)2)7-14(28)33-8-13(27)22-10-4-5-11-12(6-10)18(30)25(3)17(11)29/h4-6,9H,7-8H2,1-3H3,(H,22,27).

What are the key properties of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate?

[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate has a molecular weight of 454.40 g/mol, XLogP of -1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate is sourced from PubChem (CID 55379014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).