8-bromo-7-(2,3-dihydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione

C9H13BrN4O4 — CID 78303723

IUPAC8-bromo-7-(2,3-dihydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(Br)N2CC(O)CO
InChIInChI=1S/C9H13BrN4O4/c1-13-6-5(7(17)12-9(13)18)14(8(10)11-6)2-4(16)3-15/h4-6,15-16H,2-3H2,1H3,(H,12,17,18)
InChIKeyBQAMLMZNTPRICK-UHFFFAOYSA-N
MW321.13 g/mol
LogP-1.72
Rot. Bonds3

About 8-bromo-7-(2,3-dihydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione

8-bromo-7-(2,3-dihydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 78303723) has the molecular formula C9H13BrN4O4 and a molecular weight of 321.13 g/mol. Its IUPAC name is 8-bromo-7-(2,3-dihydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-7-(2,3-dihydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID78303723
Molecular FormulaC9H13BrN4O4
Molecular Weight321.13 g/mol
Exact Mass320.01
IUPAC Name8-bromo-7-(2,3-dihydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(Br)N2CC(O)CO
InChIInChI=1S/C9H13BrN4O4/c1-13-6-5(7(17)12-9(13)18)14(8(10)11-6)2-4(16)3-15/h4-6,15-16H,2-3H2,1H3,(H,12,17,18)
InChIKeyBQAMLMZNTPRICK-UHFFFAOYSA-N
XLogP-1.72
TPSA105.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.13
LogP ≤ 5-1.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

8-bromo-7-(2-hydroxy-3-phenoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78213001
8-bromo-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78202269
3-methyl-8-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione
CID 78372999
8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]-4,5-dihydropurine-2,6-dione
CID 78215169
2-[2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethylsulfanyl]-N-phenylacetamide
CID 78335060
7-[2-(benzylamino)ethyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione
CID 78317477
7-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione
CID 73280985
8-amino-7-ethyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78302943
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78212792
7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
CID 74688319
8-(3-hydroxypropylsulfanyl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78304619
ethyl 2-[[7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoate
CID 78303392

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-(2,3-dihydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-bromo-7-(2,3-dihydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione (CID 78303723) is 8-bromo-7-(2,3-dihydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-bromo-7-(2,3-dihydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-bromo-7-(2,3-dihydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione is CN1C(=O)NC(=O)C2C1N=C(Br)N2CC(O)CO.
What is the InChIKey of 8-bromo-7-(2,3-dihydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is BQAMLMZNTPRICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4O4/c1-13-6-5(7(17)12-9(13)18)14(8(10)11-6)2-4(16)3-15/h4-6,15-16H,2-3H2,1H3,(H,12,17,18).
What are the key properties of 8-bromo-7-(2,3-dihydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione?
8-bromo-7-(2,3-dihydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 321.13 g/mol, XLogP of -1.72, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-(2,3-dihydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78303723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).