N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfinyl]-4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-4-oxobutanamide

C24H22N6O8S — CID 145288453

About N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfinyl]-4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-4-oxobutanamide

N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfinyl]-4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-4-oxobutanamide (PubChem CID 145288453) has the molecular formula C24H22N6O8S and a molecular weight of 554.54 g/mol. Its IUPAC name is N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfinyl]-4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-4-oxobutanamide.

Molecular Properties

• Compound Name: N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfinyl]-4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-4-oxobutanamide
• PubChem CID: 145288453
• Molecular Formula: C24H22N6O8S
• Molecular Weight: 554.54 g/mol
• Exact Mass: 554.12
• IUPAC Name: N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfinyl]-4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-4-oxobutanamide
• SMILES: Nc1ncnc2c1ncn2C1CCC(COS(=O)NC(=O)CCC(=O)c2ccccc2-c2c(O)c(=O)c2=O)O1
• InChI: InChI=1S/C24H22N6O8S/c25-23-19-24(27-10-26-23)30(11-28-19)17-8-5-12(38-17)9-37-39(36)29-16(32)7-6-15(31)13-3-1-2-4-14(13)18-20(33)22(35)21(18)34/h1-4,10-12,17,33H,5-9H2,(H,29,32)(H2,25,26,27)
• InChIKey: RADOLPIPFMSKGU-UHFFFAOYSA-N
• XLogP: 0.43
• TPSA: 205.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.54
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfinyl]-4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-4-oxobutanamide?

The IUPAC name of N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfinyl]-4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-4-oxobutanamide (CID 145288453) is N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfinyl]-4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-4-oxobutanamide.

What is the SMILES notation for N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfinyl]-4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-4-oxobutanamide?

The canonical SMILES for N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfinyl]-4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-4-oxobutanamide is Nc1ncnc2c1ncn2C1CCC(COS(=O)NC(=O)CCC(=O)c2ccccc2-c2c(O)c(=O)c2=O)O1.

What is the InChIKey of N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfinyl]-4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-4-oxobutanamide?

The InChIKey is RADOLPIPFMSKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O8S/c25-23-19-24(27-10-26-23)30(11-28-19)17-8-5-12(38-17)9-37-39(36)29-16(32)7-6-15(31)13-3-1-2-4-14(13)18-20(33)22(35)21(18)34/h1-4,10-12,17,33H,5-9H2,(H,29,32)(H2,25,26,27).

What are the key properties of N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfinyl]-4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-4-oxobutanamide?

N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfinyl]-4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-4-oxobutanamide has a molecular weight of 554.54 g/mol, XLogP of 0.43, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfinyl]-4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-4-oxobutanamide is sourced from PubChem (CID 145288453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).