2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethyl acetate

C10H13BrN4O4 — CID 78201947

IUPAC2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethyl acetate
SMILESCC(=O)OCCN1C(Br)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C10H13BrN4O4/c1-5(16)19-4-3-15-6-7(12-9(15)11)14(2)10(18)13-8(6)17/h6-7H,3-4H2,1-2H3,(H,13,17,18)
InChIKeyVACVKFITKHANFA-UHFFFAOYSA-N
MW333.14 g/mol
LogP-0.51
Rot. Bonds3

About 2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethyl acetate

2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethyl acetate (PubChem CID 78201947) has the molecular formula C10H13BrN4O4 and a molecular weight of 333.14 g/mol. Its IUPAC name is 2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethyl acetate.

Molecular Properties

Compound Name2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethyl acetate
PubChem CID78201947
Molecular FormulaC10H13BrN4O4
Molecular Weight333.14 g/mol
Exact Mass332.01
IUPAC Name2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethyl acetate
SMILESCC(=O)OCCN1C(Br)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C10H13BrN4O4/c1-5(16)19-4-3-15-6-7(12-9(15)11)14(2)10(18)13-8(6)17/h6-7H,3-4H2,1-2H3,(H,13,17,18)
InChIKeyVACVKFITKHANFA-UHFFFAOYSA-N
XLogP-0.51
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.14
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethyl acetate?
The IUPAC name of 2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethyl acetate (CID 78201947) is 2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethyl acetate.
What is the SMILES notation for 2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethyl acetate?
The canonical SMILES for 2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethyl acetate is CC(=O)OCCN1C(Br)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethyl acetate?
The InChIKey is VACVKFITKHANFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4O4/c1-5(16)19-4-3-15-6-7(12-9(15)11)14(2)10(18)13-8(6)17/h6-7H,3-4H2,1-2H3,(H,13,17,18).
What are the key properties of 2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethyl acetate?
2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethyl acetate has a molecular weight of 333.14 g/mol, XLogP of -0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethyl acetate is sourced from PubChem (CID 78201947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).