N-[[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N'-(1-oxo-2,3-dihydroisoindol-4-yl)butanediamide

C25H28N8O6 — CID 22981578

About N-[[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N'-(1-oxo-2,3-dihydroisoindol-4-yl)butanediamide

N-[[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N'-(1-oxo-2,3-dihydroisoindol-4-yl)butanediamide (PubChem CID 22981578) has the molecular formula C25H28N8O6 and a molecular weight of 536.55 g/mol. Its IUPAC name is N-[[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N'-(1-oxo-2,3-dihydroisoindol-4-yl)butanediamide.

Molecular Properties

• Compound Name: N-[[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N'-(1-oxo-2,3-dihydroisoindol-4-yl)butanediamide
• PubChem CID: 22981578
• Molecular Formula: C25H28N8O6
• Molecular Weight: 536.55 g/mol
• Exact Mass: 536.21
• IUPAC Name: N-[[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N'-(1-oxo-2,3-dihydroisoindol-4-yl)butanediamide
• SMILES: CC1(C)OC2C(CNC(=O)CCC(=O)Nc3cccc4c3CNC4=O)OC(n3cnc4c(N)ncnc43)C2O1
• InChI: InChI=1S/C25H28N8O6/c1-25(2)38-19-15(37-24(20(19)39-25)33-11-31-18-21(26)29-10-30-22(18)33)9-27-16(34)6-7-17(35)32-14-5-3-4-12-13(14)8-28-23(12)36/h3-5,10-11,15,19-20,24H,6-9H2,1-2H3,(H,27,34)(H,28,36)(H,32,35)(H2,26,29,30)
• InChIKey: XSRSPBJKHKKNEX-UHFFFAOYSA-N
• XLogP: 0.60
• TPSA: 184.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.55
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N'-(1-oxo-2,3-dihydroisoindol-4-yl)butanediamide?

The IUPAC name of N-[[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N'-(1-oxo-2,3-dihydroisoindol-4-yl)butanediamide (CID 22981578) is N-[[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N'-(1-oxo-2,3-dihydroisoindol-4-yl)butanediamide.

What is the SMILES notation for N-[[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N'-(1-oxo-2,3-dihydroisoindol-4-yl)butanediamide?

The canonical SMILES for N-[[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N'-(1-oxo-2,3-dihydroisoindol-4-yl)butanediamide is CC1(C)OC2C(CNC(=O)CCC(=O)Nc3cccc4c3CNC4=O)OC(n3cnc4c(N)ncnc43)C2O1.

What is the InChIKey of N-[[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N'-(1-oxo-2,3-dihydroisoindol-4-yl)butanediamide?

The InChIKey is XSRSPBJKHKKNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O6/c1-25(2)38-19-15(37-24(20(19)39-25)33-11-31-18-21(26)29-10-30-22(18)33)9-27-16(34)6-7-17(35)32-14-5-3-4-12-13(14)8-28-23(12)36/h3-5,10-11,15,19-20,24H,6-9H2,1-2H3,(H,27,34)(H,28,36)(H,32,35)(H2,26,29,30).

What are the key properties of N-[[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N'-(1-oxo-2,3-dihydroisoindol-4-yl)butanediamide?

N-[[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N'-(1-oxo-2,3-dihydroisoindol-4-yl)butanediamide has a molecular weight of 536.55 g/mol, XLogP of 0.60, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N'-(1-oxo-2,3-dihydroisoindol-4-yl)butanediamide is sourced from PubChem (CID 22981578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).