ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-1-prop-2-ynylpurin-8-yl]sulfanylbutanoate

C22H23BrN4O4S — CID 16739566

About ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-1-prop-2-ynylpurin-8-yl]sulfanylbutanoate

ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-1-prop-2-ynylpurin-8-yl]sulfanylbutanoate (PubChem CID 16739566) has the molecular formula C22H23BrN4O4S and a molecular weight of 519.42 g/mol. Its IUPAC name is ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-1-prop-2-ynylpurin-8-yl]sulfanylbutanoate.

Molecular Properties

• Compound Name: ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-1-prop-2-ynylpurin-8-yl]sulfanylbutanoate
• PubChem CID: 16739566
• Molecular Formula: C22H23BrN4O4S
• Molecular Weight: 519.42 g/mol
• Exact Mass: 518.06
• IUPAC Name: ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-1-prop-2-ynylpurin-8-yl]sulfanylbutanoate
• SMILES: C#CCn1c(=O)c2c(nc(SC(CC)C(=O)OCC)n2Cc2cccc(Br)c2)n(C)c1=O
• InChI: InChI=1S/C22H23BrN4O4S/c1-5-11-26-19(28)17-18(25(4)22(26)30)24-21(32-16(6-2)20(29)31-7-3)27(17)13-14-9-8-10-15(23)12-14/h1,8-10,12,16H,6-7,11,13H2,2-4H3
• InChIKey: IFVASJYLGFLPIS-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 88.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.42
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-1-prop-2-ynylpurin-8-yl]sulfanylbutanoate?

The IUPAC name of ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-1-prop-2-ynylpurin-8-yl]sulfanylbutanoate (CID 16739566) is ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-1-prop-2-ynylpurin-8-yl]sulfanylbutanoate.

What is the SMILES notation for ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-1-prop-2-ynylpurin-8-yl]sulfanylbutanoate?

The canonical SMILES for ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-1-prop-2-ynylpurin-8-yl]sulfanylbutanoate is C#CCn1c(=O)c2c(nc(SC(CC)C(=O)OCC)n2Cc2cccc(Br)c2)n(C)c1=O.

What is the InChIKey of ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-1-prop-2-ynylpurin-8-yl]sulfanylbutanoate?

The InChIKey is IFVASJYLGFLPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O4S/c1-5-11-26-19(28)17-18(25(4)22(26)30)24-21(32-16(6-2)20(29)31-7-3)27(17)13-14-9-8-10-15(23)12-14/h1,8-10,12,16H,6-7,11,13H2,2-4H3.

What are the key properties of ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-1-prop-2-ynylpurin-8-yl]sulfanylbutanoate?

ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-1-prop-2-ynylpurin-8-yl]sulfanylbutanoate has a molecular weight of 519.42 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-1-prop-2-ynylpurin-8-yl]sulfanylbutanoate is sourced from PubChem (CID 16739566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).