pentyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate

C13H17BrN4O4 — CID 3093805

IUPACpentyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate
SMILESCCCCCOC(=O)Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C13H17BrN4O4/c1-3-4-5-6-22-8(19)7-18-9-10(15-12(18)14)17(2)13(21)16-11(9)20/h3-7H2,1-2H3,(H,16,20,21)
InChIKeySSRBZBFHRFMPRW-UHFFFAOYSA-N
MW373.21 g/mol
LogP0.92
Rot. Bonds6

About pentyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate

pentyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate (PubChem CID 3093805) has the molecular formula C13H17BrN4O4 and a molecular weight of 373.21 g/mol. Its IUPAC name is pentyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

Compound Namepentyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate
PubChem CID3093805
Molecular FormulaC13H17BrN4O4
Molecular Weight373.21 g/mol
Exact Mass372.04
IUPAC Namepentyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate
SMILESCCCCCOC(=O)Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C13H17BrN4O4/c1-3-4-5-6-22-8(19)7-18-9-10(15-12(18)14)17(2)13(21)16-11(9)20/h3-7H2,1-2H3,(H,16,20,21)
InChIKeySSRBZBFHRFMPRW-UHFFFAOYSA-N
XLogP0.92
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 50.92
H-Bond Donors ≤ 51
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-[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-butoxy-2-hydroxypropyl)-3-methylpurine-2,6-dione
CID 3103840
8-[3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propylsulfanyl]-3-methyl-7-pentylpurine-2,6-dione
CID 3113208
8-bromo-7-(5-chloropentyl)-3-methylpurine-2,6-dione
CID 3097609
ethyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3120051
8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl acetate
CID 155689674
methyl 2-[8-[[butyl(ethyl)amino]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate
CID 7137212
8-bromo-7-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione
CID 3063551
8-(dibutylamino)-7-hexadecyl-3-methylpurine-2,6-dione
CID 3620637
2-(7-decyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 2857487
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 pentyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate?
The IUPAC name of pentyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate (CID 3093805) is pentyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate.
What is the SMILES notation for pentyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate?
The canonical SMILES for pentyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate is CCCCCOC(=O)Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of pentyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate?
The InChIKey is SSRBZBFHRFMPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O4/c1-3-4-5-6-22-8(19)7-18-9-10(15-12(18)14)17(2)13(21)16-11(9)20/h3-7H2,1-2H3,(H,16,20,21).
What are the key properties of pentyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate?
pentyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 373.21 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 3093805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).