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

C9H11BrN4O4 — CID 3120017

IUPAC8-bromo-7-(2,3-dihydroxypropyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Br)n2CC(O)CO
InChIInChI=1S/C9H11BrN4O4/c1-13-6-5(7(17)12-9(13)18)14(8(10)11-6)2-4(16)3-15/h4,15-16H,2-3H2,1H3,(H,12,17,18)
InChIKeyFJSAFCFVLDATFF-UHFFFAOYSA-N
MW319.12 g/mol
LogP-1.46
Rot. Bonds3

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

8-bromo-7-(2,3-dihydroxypropyl)-3-methylpurine-2,6-dione (PubChem CID 3120017) has the molecular formula C9H11BrN4O4 and a molecular weight of 319.12 g/mol. Its IUPAC name is 8-bromo-7-(2,3-dihydroxypropyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-7-(2,3-dihydroxypropyl)-3-methylpurine-2,6-dione
PubChem CID3120017
Molecular FormulaC9H11BrN4O4
Molecular Weight319.12 g/mol
Exact Mass318.00
IUPAC Name8-bromo-7-(2,3-dihydroxypropyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Br)n2CC(O)CO
InChIInChI=1S/C9H11BrN4O4/c1-13-6-5(7(17)12-9(13)18)14(8(10)11-6)2-4(16)3-15/h4,15-16H,2-3H2,1H3,(H,12,17,18)
InChIKeyFJSAFCFVLDATFF-UHFFFAOYSA-N
XLogP-1.46
TPSA113.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.12
LogP ≤ 5-1.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(2R)-2,3-dihydroxypropyl]-3-methyl-8-(methylamino)purine-2,6-dione
CID 706629
7-(2,3-dihydroxypropyl)-8-hydrazinyl-3-methylpurine-2,6-dione
CID 3144865
8-bromo-7-(3-butoxy-2-hydroxypropyl)-3-methylpurine-2,6-dione
CID 3103840
8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione
CID 3736328
8-bromo-7-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-3-methylpurine-2,6-dione
CID 7007941
8-bromo-3-methyl-7-propylpurine-2,6-dione
CID 747357
8-bromo-7-(3-bromobutyl)-3-methylpurine-2,6-dione
CID 16810382
8-anilino-7-[(2R)-2,3-dihydroxypropyl]-3-methylpurine-2,6-dione
CID 99806691
7-[(2S)-2,3-dihydroxypropyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 40692587
8-bromo-7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1100300
7-[(2S)-2,3-dihydroxypropyl]-8-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 7367860
8-bromo-7-(5-chloropentyl)-3-methylpurine-2,6-dione
CID 3097609

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-(2,3-dihydroxypropyl)-3-methylpurine-2,6-dione?
The IUPAC name of 8-bromo-7-(2,3-dihydroxypropyl)-3-methylpurine-2,6-dione (CID 3120017) is 8-bromo-7-(2,3-dihydroxypropyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-bromo-7-(2,3-dihydroxypropyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 8-bromo-7-(2,3-dihydroxypropyl)-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CC(O)CO.
What is the InChIKey of 8-bromo-7-(2,3-dihydroxypropyl)-3-methylpurine-2,6-dione?
The InChIKey is FJSAFCFVLDATFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN4O4/c1-13-6-5(7(17)12-9(13)18)14(8(10)11-6)2-4(16)3-15/h4,15-16H,2-3H2,1H3,(H,12,17,18).
What are the key properties of 8-bromo-7-(2,3-dihydroxypropyl)-3-methylpurine-2,6-dione?
8-bromo-7-(2,3-dihydroxypropyl)-3-methylpurine-2,6-dione has a molecular weight of 319.12 g/mol, XLogP of -1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-(2,3-dihydroxypropyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 3120017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).