1-[3-[[3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(3,4-dichlorophenyl)urea

C24H30Cl2N8O4 — CID 123248652

About 1-[3-[[3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(3,4-dichlorophenyl)urea

1-[3-[[3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(3,4-dichlorophenyl)urea (PubChem CID 123248652) has the molecular formula C24H30Cl2N8O4 and a molecular weight of 565.46 g/mol. Its IUPAC name is 1-[3-[[3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(3,4-dichlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[3-[[3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(3,4-dichlorophenyl)urea
• PubChem CID: 123248652
• Molecular Formula: C24H30Cl2N8O4
• Molecular Weight: 565.46 g/mol
• Exact Mass: 564.18
• IUPAC Name: 1-[3-[[3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(3,4-dichlorophenyl)urea
• SMILES: CN(CCCNC(=O)Nc1ccc(Cl)c(Cl)c1)CC1OCC2(n3cnc4c(N)ncnc43)OC(C)(C)OC12
• InChI: InChI=1S/C24H30Cl2N8O4/c1-23(2)37-19-17(36-11-24(19,38-23)34-13-31-18-20(27)29-12-30-21(18)34)10-33(3)8-4-7-28-22(35)32-14-5-6-15(25)16(26)9-14/h5-6,9,12-13,17,19H,4,7-8,10-11H2,1-3H3,(H2,27,29,30)(H2,28,32,35)
• InChIKey: CTHBARPQZOGMLU-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 141.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.46
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(3,4-dichlorophenyl)urea?

The IUPAC name of 1-[3-[[3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(3,4-dichlorophenyl)urea (CID 123248652) is 1-[3-[[3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(3,4-dichlorophenyl)urea.

What is the SMILES notation for 1-[3-[[3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(3,4-dichlorophenyl)urea?

The canonical SMILES for 1-[3-[[3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(3,4-dichlorophenyl)urea is CN(CCCNC(=O)Nc1ccc(Cl)c(Cl)c1)CC1OCC2(n3cnc4c(N)ncnc43)OC(C)(C)OC12.

What is the InChIKey of 1-[3-[[3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(3,4-dichlorophenyl)urea?

The InChIKey is CTHBARPQZOGMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N8O4/c1-23(2)37-19-17(36-11-24(19,38-23)34-13-31-18-20(27)29-12-30-21(18)34)10-33(3)8-4-7-28-22(35)32-14-5-6-15(25)16(26)9-14/h5-6,9,12-13,17,19H,4,7-8,10-11H2,1-3H3,(H2,27,29,30)(H2,28,32,35).

What are the key properties of 1-[3-[[3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(3,4-dichlorophenyl)urea?

1-[3-[[3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(3,4-dichlorophenyl)urea has a molecular weight of 565.46 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 123248652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).