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

C13H19BrN4O4 — CID 3103840

IUPAC8-bromo-7-(3-butoxy-2-hydroxypropyl)-3-methylpurine-2,6-dione
SMILESCCCCOCC(O)Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C13H19BrN4O4/c1-3-4-5-22-7-8(19)6-18-9-10(15-12(18)14)17(2)13(21)16-11(9)20/h8,19H,3-7H2,1-2H3,(H,16,20,21)
InChIKeyNFNYCIRXSFCBEW-UHFFFAOYSA-N
MW375.22 g/mol
LogP0.36
Rot. Bonds7

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

8-bromo-7-(3-butoxy-2-hydroxypropyl)-3-methylpurine-2,6-dione (PubChem CID 3103840) has the molecular formula C13H19BrN4O4 and a molecular weight of 375.22 g/mol. Its IUPAC name is 8-bromo-7-(3-butoxy-2-hydroxypropyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-7-(3-butoxy-2-hydroxypropyl)-3-methylpurine-2,6-dione
PubChem CID3103840
Molecular FormulaC13H19BrN4O4
Molecular Weight375.22 g/mol
Exact Mass374.06
IUPAC Name8-bromo-7-(3-butoxy-2-hydroxypropyl)-3-methylpurine-2,6-dione
SMILESCCCCOCC(O)Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C13H19BrN4O4/c1-3-4-5-22-7-8(19)6-18-9-10(15-12(18)14)17(2)13(21)16-11(9)20/h8,19H,3-7H2,1-2H3,(H,16,20,21)
InChIKeyNFNYCIRXSFCBEW-UHFFFAOYSA-N
XLogP0.36
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-bromo-7-(2,3-dihydroxypropyl)-3-methylpurine-2,6-dione
CID 3120017
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
pentyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate
CID 3093805
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)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1100300
8-(ethylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methylpurine-2,6-dione
CID 6484522
7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione
CID 41475588
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-nonylsulfanylpurine-2,6-dione
CID 3109650
8-bromo-7-(3-bromobutyl)-3-methylpurine-2,6-dione
CID 16810382
7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pentylamino)purine-2,6-dione
CID 40692660
7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-nonylsulfanylpurine-2,6-dione
CID 3825141

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-(3-butoxy-2-hydroxypropyl)-3-methylpurine-2,6-dione?
The IUPAC name of 8-bromo-7-(3-butoxy-2-hydroxypropyl)-3-methylpurine-2,6-dione (CID 3103840) is 8-bromo-7-(3-butoxy-2-hydroxypropyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-bromo-7-(3-butoxy-2-hydroxypropyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 8-bromo-7-(3-butoxy-2-hydroxypropyl)-3-methylpurine-2,6-dione is CCCCOCC(O)Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-bromo-7-(3-butoxy-2-hydroxypropyl)-3-methylpurine-2,6-dione?
The InChIKey is NFNYCIRXSFCBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O4/c1-3-4-5-22-7-8(19)6-18-9-10(15-12(18)14)17(2)13(21)16-11(9)20/h8,19H,3-7H2,1-2H3,(H,16,20,21).
What are the key properties of 8-bromo-7-(3-butoxy-2-hydroxypropyl)-3-methylpurine-2,6-dione?
8-bromo-7-(3-butoxy-2-hydroxypropyl)-3-methylpurine-2,6-dione has a molecular weight of 375.22 g/mol, XLogP of 0.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-(3-butoxy-2-hydroxypropyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 3103840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).