butyl 3-(6-oxo-1H-purin-7-yl)propanoate

C12H16N4O3 — CID 137147123

IUPACbutyl 3-(6-oxo-1H-purin-7-yl)propanoate
SMILESCCCCOC(=O)CCn1cnc2nc[nH]c(=O)c21
InChIInChI=1S/C12H16N4O3/c1-2-3-6-19-9(17)4-5-16-8-15-11-10(16)12(18)14-7-13-11/h7-8H,2-6H2,1H3,(H,13,14,18)
InChIKeyJAEHFRUTGKWGAB-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.85
Rot. Bonds6

About butyl 3-(6-oxo-1H-purin-7-yl)propanoate

butyl 3-(6-oxo-1H-purin-7-yl)propanoate (PubChem CID 137147123) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is butyl 3-(6-oxo-1H-purin-7-yl)propanoate.

Molecular Properties

Compound Namebutyl 3-(6-oxo-1H-purin-7-yl)propanoate
PubChem CID137147123
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Namebutyl 3-(6-oxo-1H-purin-7-yl)propanoate
SMILESCCCCOC(=O)CCn1cnc2nc[nH]c(=O)c21
InChIInChI=1S/C12H16N4O3/c1-2-3-6-19-9(17)4-5-16-8-15-11-10(16)12(18)14-7-13-11/h7-8H,2-6H2,1H3,(H,13,14,18)
InChIKeyJAEHFRUTGKWGAB-UHFFFAOYSA-N
XLogP0.85
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(6-oxo-1H-purin-7-yl)ethyl acetate
CID 135418514
decyl 3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate
CID 101049324
butyl 5-methyl-1H-imidazole-4-carboxylate
CID 21401480
butyl 3-[4-(3-hydroxypropyl)imidazol-1-yl]propanoate
CID 166402284
butyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
CID 652550
butyl 3-(4-nitroimidazol-1-yl)propanoate
CID 112725093
butyl 3-(aziridin-1-yl)propanoate;methane
CID 160985577
octyl 3-(1H-imidazol-5-yl)propanoate
CID 25133716
dibutyl heptadecanedioate
CID 87117348
dodecyl 2-(7H-purin-6-ylsulfanyl)acetate
CID 71296379
ethyl 5-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)pentanoate
CID 155185476
butyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 112724737

Frequently Asked Questions

What is the IUPAC name of butyl 3-(6-oxo-1H-purin-7-yl)propanoate?
The IUPAC name of butyl 3-(6-oxo-1H-purin-7-yl)propanoate (CID 137147123) is butyl 3-(6-oxo-1H-purin-7-yl)propanoate.
What is the SMILES notation for butyl 3-(6-oxo-1H-purin-7-yl)propanoate?
The canonical SMILES for butyl 3-(6-oxo-1H-purin-7-yl)propanoate is CCCCOC(=O)CCn1cnc2nc[nH]c(=O)c21.
What is the InChIKey of butyl 3-(6-oxo-1H-purin-7-yl)propanoate?
The InChIKey is JAEHFRUTGKWGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-2-3-6-19-9(17)4-5-16-8-15-11-10(16)12(18)14-7-13-11/h7-8H,2-6H2,1H3,(H,13,14,18).
What are the key properties of butyl 3-(6-oxo-1H-purin-7-yl)propanoate?
butyl 3-(6-oxo-1H-purin-7-yl)propanoate has a molecular weight of 264.28 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(6-oxo-1H-purin-7-yl)propanoate is sourced from PubChem (CID 137147123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).