N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;1-chloropropan-2-one

C34H35Br2ClN12O10 — CID 159905531

About N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;1-chloropropan-2-one

N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;1-chloropropan-2-one (PubChem CID 159905531) has the molecular formula C34H35Br2ClN12O10 and a molecular weight of 966.99 g/mol. Its IUPAC name is N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;1-chloropropan-2-one.

Molecular Properties

• Compound Name: N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;1-chloropropan-2-one
• PubChem CID: 159905531
• Molecular Formula: C34H35Br2ClN12O10
• Molecular Weight: 966.99 g/mol
• Exact Mass: 964.07
• IUPAC Name: N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;1-chloropropan-2-one
• SMILES: CC(=O)CCl.CC(=O)Cn1c(=O)c2c(nc(CO)n2CC(=O)Nc2cccc(Br)n2)n(C)c1=O.Cn1c(=O)[nH]c(=O)c2c1nc(CO)n2CC(=O)Nc1cccc(Br)n1
• InChI: InChI=1S/C17H17BrN6O5.C14H13BrN6O4.C3H5ClO/c1-9(26)6-24-16(28)14-15(22(2)17(24)29)21-12(8-25)23(14)7-13(27)20-11-5-3-4-10(18)19-11;1-20-12-11(13(24)19-14(20)25)21(9(6-22)18-12)5-10(23)17-8-4-2-3-7(15)16-8;1-3(5)2-4/h3-5,25H,6-8H2,1-2H3,(H,19,20,27);2-4,22H,5-6H2,1H3,(H,16,17,23)(H,19,24,25);2H2,1H3
• InChIKey: NWNFVRXPQJLSEQ-UHFFFAOYSA-N
• XLogP: 0.30
• TPSA: 293.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.99
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;1-chloropropan-2-one?

The IUPAC name of N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;1-chloropropan-2-one (CID 159905531) is N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;1-chloropropan-2-one.

What is the SMILES notation for N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;1-chloropropan-2-one?

The canonical SMILES for N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;1-chloropropan-2-one is CC(=O)CCl.CC(=O)Cn1c(=O)c2c(nc(CO)n2CC(=O)Nc2cccc(Br)n2)n(C)c1=O.Cn1c(=O)[nH]c(=O)c2c1nc(CO)n2CC(=O)Nc1cccc(Br)n1.

What is the InChIKey of N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;1-chloropropan-2-one?

The InChIKey is NWNFVRXPQJLSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN6O5.C14H13BrN6O4.C3H5ClO/c1-9(26)6-24-16(28)14-15(22(2)17(24)29)21-12(8-25)23(14)7-13(27)20-11-5-3-4-10(18)19-11;1-20-12-11(13(24)19-14(20)25)21(9(6-22)18-12)5-10(23)17-8-4-2-3-7(15)16-8;1-3(5)2-4/h3-5,25H,6-8H2,1-2H3,(H,19,20,27);2-4,22H,5-6H2,1H3,(H,16,17,23)(H,19,24,25);2H2,1H3.

What are the key properties of N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;1-chloropropan-2-one?

N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;1-chloropropan-2-one has a molecular weight of 966.99 g/mol, XLogP of 0.30, 11 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;1-chloropropan-2-one is sourced from PubChem (CID 159905531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).