8-bromo-7-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione

C14H11BrN4O5 — CID 3063551

IUPAC8-bromo-7-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Br)n2CC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C14H11BrN4O5/c1-18-11-10(12(23)17-14(18)24)19(13(15)16-11)5-9(22)6-2-3-7(20)8(21)4-6/h2-4,20-21H,5H2,1H3,(H,17,23,24)
InChIKeyQPDOTAVAZRSBRD-UHFFFAOYSA-N
MW395.17 g/mol
LogP0.48
Rot. Bonds3

About 8-bromo-7-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione

8-bromo-7-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione (PubChem CID 3063551) has the molecular formula C14H11BrN4O5 and a molecular weight of 395.17 g/mol. Its IUPAC name is 8-bromo-7-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-7-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione
PubChem CID3063551
Molecular FormulaC14H11BrN4O5
Molecular Weight395.17 g/mol
Exact Mass393.99
IUPAC Name8-bromo-7-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Br)n2CC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C14H11BrN4O5/c1-18-11-10(12(23)17-14(18)24)19(13(15)16-11)5-9(22)6-2-3-7(20)8(21)4-6/h2-4,20-21H,5H2,1H3,(H,17,23,24)
InChIKeyQPDOTAVAZRSBRD-UHFFFAOYSA-N
XLogP0.48
TPSA130.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.17
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione
CID 3736328
8-bromo-3-methyl-7-propylpurine-2,6-dione
CID 747357
8-bromo-7-[(3-bromophenyl)methyl]-3-methylpurine-2,6-dione
CID 989209
pentyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate
CID 3093805
8-bromo-7-[(2-fluoro-4-methylphenyl)methyl]-3-methylpurine-2,6-dione
CID 155654778
7-[2-(4-bromophenyl)-2-oxoethyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 91901313
8-bromo-7-(5-chloropentyl)-3-methylpurine-2,6-dione
CID 3097609
8-bromo-7-(2,3-dihydroxypropyl)-3-methylpurine-2,6-dione
CID 3120017
8-bromo-7-(3-bromobutyl)-3-methylpurine-2,6-dione
CID 16810382
N-[(Z)-2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethylideneamino]pyridine-4-carboxamide
CID 6297758
8-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 18593320
8-bromo-7-[(2E,4E)-5-chloro-2-ethenylhexa-2,4-dienyl]-3-methylpurine-2,6-dione
CID 130445632

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-bromo-7-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione (CID 3063551) is 8-bromo-7-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-bromo-7-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-bromo-7-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 8-bromo-7-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione?
The InChIKey is QPDOTAVAZRSBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4O5/c1-18-11-10(12(23)17-14(18)24)19(13(15)16-11)5-9(22)6-2-3-7(20)8(21)4-6/h2-4,20-21H,5H2,1H3,(H,17,23,24).
What are the key properties of 8-bromo-7-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione?
8-bromo-7-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione has a molecular weight of 395.17 g/mol, XLogP of 0.48, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 3063551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).