8-bromo-7-(2-hydroxy-3-phenylmethoxypropyl)-3-methylpurine-2,6-dione

C16H17BrN4O4 — CID 660438

IUPAC8-bromo-7-(2-hydroxy-3-phenylmethoxypropyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Br)n2CC(O)COCc1ccccc1
InChIInChI=1S/C16H17BrN4O4/c1-20-13-12(14(23)19-16(20)24)21(15(17)18-13)7-11(22)9-25-8-10-5-3-2-4-6-10/h2-6,11,22H,7-9H2,1H3,(H,19,23,24)
InChIKeyBGKLKBKVZRCUJW-UHFFFAOYSA-N
MW409.24 g/mol
LogP0.76
Rot. Bonds6

About 8-bromo-7-(2-hydroxy-3-phenylmethoxypropyl)-3-methylpurine-2,6-dione

8-bromo-7-(2-hydroxy-3-phenylmethoxypropyl)-3-methylpurine-2,6-dione (PubChem CID 660438) has the molecular formula C16H17BrN4O4 and a molecular weight of 409.24 g/mol. Its IUPAC name is 8-bromo-7-(2-hydroxy-3-phenylmethoxypropyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-7-(2-hydroxy-3-phenylmethoxypropyl)-3-methylpurine-2,6-dione
PubChem CID660438
Molecular FormulaC16H17BrN4O4
Molecular Weight409.24 g/mol
Exact Mass408.04
IUPAC Name8-bromo-7-(2-hydroxy-3-phenylmethoxypropyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Br)n2CC(O)COCc1ccccc1
InChIInChI=1S/C16H17BrN4O4/c1-20-13-12(14(23)19-16(20)24)21(15(17)18-13)7-11(22)9-25-8-10-5-3-2-4-6-10/h2-6,11,22H,7-9H2,1H3,(H,19,23,24)
InChIKeyBGKLKBKVZRCUJW-UHFFFAOYSA-N
XLogP0.76
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-(2-hydroxy-3-phenylmethoxypropyl)-3-methylpurine-2,6-dione?
The IUPAC name of 8-bromo-7-(2-hydroxy-3-phenylmethoxypropyl)-3-methylpurine-2,6-dione (CID 660438) is 8-bromo-7-(2-hydroxy-3-phenylmethoxypropyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-bromo-7-(2-hydroxy-3-phenylmethoxypropyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 8-bromo-7-(2-hydroxy-3-phenylmethoxypropyl)-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CC(O)COCc1ccccc1.
What is the InChIKey of 8-bromo-7-(2-hydroxy-3-phenylmethoxypropyl)-3-methylpurine-2,6-dione?
The InChIKey is BGKLKBKVZRCUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O4/c1-20-13-12(14(23)19-16(20)24)21(15(17)18-13)7-11(22)9-25-8-10-5-3-2-4-6-10/h2-6,11,22H,7-9H2,1H3,(H,19,23,24).
What are the key properties of 8-bromo-7-(2-hydroxy-3-phenylmethoxypropyl)-3-methylpurine-2,6-dione?
8-bromo-7-(2-hydroxy-3-phenylmethoxypropyl)-3-methylpurine-2,6-dione has a molecular weight of 409.24 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-(2-hydroxy-3-phenylmethoxypropyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 660438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).